REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cho_1_A DATA FIRST_RESID 5 DATA SEQUENCE LQPPPQQLIV QNKTIDLPAV YQLNGGEEAN PHAVKVLKEL LXXXXXXXXG DATA SEQUENCE MLISIGEKGD KSVRKYSRQI PDHKEGYYLS VNEKEIVLAG NDERGTYYAL DATA SEQUENCE QTFAQLLKDG KLPEVEIKDY PSVRYRGVVE GFYGTPWSHQ ARLSQLKFYG DATA SEQUENCE KNKMNTYIYG PKDDPYHSAP NWRLPYPDKE AAQLQELVAV ANENEVDFVW DATA SEQUENCE AIHPGQDIKW NKEDRDLLLA KFEKMYQLGV RSFAVFFDDI SGEGTNPQKQ DATA SEQUENCE AELLNYIDEK FAQVKPDINQ LVMCPTEYNK SWSNPNGNYL TTLGDKLNPS DATA SEQUENCE IQIMWTGDRV ISDITRDGIS WINERIKRPA YIWWNFPVSD YVRDHLLLGP DATA SEQUENCE VYGNDTTIAK EMSGFVTNPM EHAESSKIAI YSVASYAWNP AKYDTWQTWK DATA SEQUENCE DAIRTILPSA AEELECFAMH NSDLGPNGHG YRREESMDIQ PAAERFLKAF DATA SEQUENCE KEGKNYDKAD FETLQYTFER MKESADILLM NTENKPLIVE ITPWVHQFKL DATA SEQUENCE TAEMGEEVLK MVEGRNESYF LRKYNHVKAL QQQMFYIDQT SNQNPYQPGV DATA SEQUENCE KTATRVIKPL IDRTFATVVK FFNQKFNAHL DATTDYMPHK MXXXXXXXXN DATA SEQUENCE LPLQVKANRV LISPXXXXXX XXXXXXVEIE LDAIYPGENI QINFXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXRLSAGL QKAPVKFVRF XXXXXXXXXX DATA SEQUENCE XXXQFVLTIE KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.825 176.870 -0.075 0.000 1.165 5 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 5 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 6 Q N 2.636 122.352 119.800 -0.140 0.000 2.304 6 Q HA 0.492 5.114 4.340 0.470 0.000 0.270 6 Q C -2.577 173.176 176.000 -0.411 0.000 1.035 6 Q CA -1.801 53.861 55.803 -0.236 0.000 0.781 6 Q CB 2.989 31.571 28.738 -0.260 0.000 1.261 6 Q HN 0.204 nan 8.270 nan 0.000 0.444 7 P HA 0.093 nan 4.420 nan 0.000 0.269 7 P C -2.433 174.742 177.300 -0.209 0.000 1.215 7 P CA -0.898 62.021 63.100 -0.303 0.000 0.780 7 P CB -0.120 31.348 31.700 -0.387 0.000 0.898 8 P HA 0.174 nan 4.420 nan 0.000 0.276 8 P C -2.517 174.798 177.300 0.024 0.000 1.230 8 P CA -1.658 61.429 63.100 -0.021 0.000 0.776 8 P CB -0.538 31.169 31.700 0.012 0.000 0.888 9 P HA 0.064 nan 4.420 nan 0.000 0.272 9 P C 1.077 178.360 177.300 -0.027 0.000 1.230 9 P CA 0.000 63.127 63.100 0.044 0.000 0.788 9 P CB 0.654 32.364 31.700 0.017 0.000 0.949 10 Q N 0.087 119.806 119.800 -0.135 0.000 2.084 10 Q HA -0.135 4.487 4.340 0.470 0.000 0.202 10 Q C 0.783 176.707 176.000 -0.126 0.000 0.978 10 Q CA 1.652 57.296 55.803 -0.265 0.000 0.844 10 Q CB 0.094 28.433 28.738 -0.666 0.000 0.898 10 Q HN 0.596 nan 8.270 nan 0.000 0.426 11 Q N -0.485 119.268 119.800 -0.078 0.000 2.289 11 Q HA 0.533 5.155 4.340 0.470 0.000 0.270 11 Q C -1.937 174.062 176.000 -0.001 0.000 1.038 11 Q CA -0.271 55.521 55.803 -0.018 0.000 0.812 11 Q CB 1.697 30.446 28.738 0.017 0.000 1.300 11 Q HN 0.167 nan 8.270 nan 0.000 0.427 12 L N 5.957 127.185 121.223 0.008 0.000 2.476 12 L HA 0.581 5.203 4.340 0.470 0.000 0.269 12 L C -1.664 175.217 176.870 0.018 0.000 0.965 12 L CA -0.657 54.190 54.840 0.011 0.000 0.845 12 L CB 1.705 43.765 42.059 0.003 0.000 1.259 12 L HN 0.740 nan 8.230 nan 0.000 0.403 13 I N 5.397 125.982 120.570 0.025 0.000 2.382 13 I HA 0.412 4.864 4.170 0.470 0.000 0.286 13 I C -0.361 175.768 176.117 0.019 0.000 1.002 13 I CA -0.762 60.554 61.300 0.027 0.000 1.135 13 I CB 1.991 40.016 38.000 0.041 0.000 1.288 13 I HN 0.203 nan 8.210 nan 0.000 0.448 14 V N 5.843 125.765 119.914 0.013 0.000 2.547 14 V HA 0.255 4.657 4.120 0.470 0.000 0.299 14 V C 0.320 176.420 176.094 0.011 0.000 1.040 14 V CA -0.439 61.865 62.300 0.008 0.000 0.913 14 V CB 1.787 33.611 31.823 0.001 0.000 0.992 14 V HN 0.692 nan 8.190 nan 0.000 0.449 15 Q N 1.481 121.287 119.800 0.010 0.000 2.247 15 Q HA 0.255 4.877 4.340 0.470 0.000 0.211 15 Q C 0.661 176.667 176.000 0.008 0.000 0.861 15 Q CA 0.115 55.925 55.803 0.013 0.000 0.949 15 Q CB -0.137 28.611 28.738 0.017 0.000 1.115 15 Q HN 0.835 nan 8.270 nan 0.000 0.507 16 N N -0.120 118.582 118.700 0.004 0.000 2.681 16 N HA -0.211 4.811 4.740 0.470 0.000 0.250 16 N C -1.212 174.299 175.510 0.001 0.000 1.133 16 N CA 1.174 54.224 53.050 0.001 0.000 0.732 16 N CB -0.509 37.980 38.487 0.003 0.000 1.107 16 N HN 0.201 nan 8.380 nan 0.000 0.559 17 K N -0.640 119.761 120.400 0.002 0.000 2.267 17 K HA 0.639 5.241 4.320 0.470 0.000 0.246 17 K C 0.198 176.796 176.600 -0.002 0.000 0.954 17 K CA -0.635 55.654 56.287 0.002 0.000 0.824 17 K CB 1.694 34.199 32.500 0.008 0.000 1.167 17 K HN 0.162 nan 8.250 nan 0.000 0.431 18 T N -1.172 113.379 114.554 -0.004 0.000 2.930 18 T HA 0.764 5.396 4.350 0.470 0.000 0.290 18 T C -0.093 174.606 174.700 -0.003 0.000 1.052 18 T CA -0.893 61.202 62.100 -0.010 0.000 1.017 18 T CB 0.815 69.673 68.868 -0.016 0.000 1.137 18 T HN 0.640 nan 8.240 nan 0.000 0.511 19 I N -1.773 118.794 120.570 -0.005 0.000 3.239 19 I HA 0.834 5.286 4.170 0.470 0.000 0.314 19 I C -1.755 174.362 176.117 -0.001 0.000 1.126 19 I CA -1.311 59.992 61.300 0.005 0.000 0.973 19 I CB 2.156 40.167 38.000 0.017 0.000 1.252 19 I HN 0.408 nan 8.210 nan 0.000 0.463 20 D N 2.402 122.808 120.400 0.009 0.000 2.163 20 D HA 0.415 5.337 4.640 0.470 0.000 0.248 20 D C -0.328 175.984 176.300 0.020 0.000 1.035 20 D CA -0.312 53.693 54.000 0.007 0.000 0.872 20 D CB 1.926 42.734 40.800 0.013 0.000 1.183 20 D HN 0.486 nan 8.370 nan 0.000 0.445 21 L N 3.649 124.879 121.223 0.011 0.000 2.640 21 L HA 0.065 4.687 4.340 0.470 0.000 0.280 21 L C -1.791 175.113 176.870 0.056 0.000 1.229 21 L CA -0.914 53.946 54.840 0.032 0.000 0.919 21 L CB 0.369 42.433 42.059 0.009 0.000 1.168 21 L HN 0.216 nan 8.230 nan 0.000 0.496 22 P HA 0.023 nan 4.420 nan 0.000 0.265 22 P C 0.116 177.520 177.300 0.173 0.000 1.222 22 P CA -0.108 63.065 63.100 0.123 0.000 0.767 22 P CB 1.133 32.932 31.700 0.164 0.000 0.801 23 A N 4.337 127.231 122.820 0.123 0.000 1.972 23 A HA -0.001 4.601 4.320 0.470 0.000 0.219 23 A C 0.946 178.608 177.584 0.131 0.000 1.169 23 A CA 1.235 53.343 52.037 0.119 0.000 0.635 23 A CB -0.213 18.826 19.000 0.065 0.000 0.810 23 A HN 0.441 nan 8.150 nan 0.000 0.446 24 V N 0.055 120.033 119.914 0.107 0.000 2.487 24 V HA 0.556 4.958 4.120 0.470 0.000 0.298 24 V C -0.837 175.313 176.094 0.093 0.000 1.028 24 V CA -0.661 61.654 62.300 0.025 0.000 0.860 24 V CB 1.036 32.848 31.823 -0.017 0.000 0.991 24 V HN 0.495 nan 8.190 nan 0.000 0.427 25 Y N 1.594 121.902 120.300 0.014 0.000 2.571 25 Y HA 0.734 5.566 4.550 0.470 0.000 0.341 25 Y C -0.749 175.157 175.900 0.009 0.000 1.076 25 Y CA -1.156 56.952 58.100 0.013 0.000 1.029 25 Y CB 1.783 40.252 38.460 0.013 0.000 1.308 25 Y HN 0.564 nan 8.280 nan 0.000 0.461 26 Q N 3.673 123.571 119.800 0.163 0.000 2.307 26 Q HA 0.473 5.095 4.340 0.470 0.000 0.262 26 Q C -1.882 174.246 176.000 0.213 0.000 0.961 26 Q CA -0.905 54.960 55.803 0.104 0.000 0.882 26 Q CB 1.666 30.436 28.738 0.053 0.000 1.264 26 Q HN 0.935 nan 8.270 nan 0.000 0.446 27 L N 4.770 126.121 121.223 0.212 0.000 2.272 27 L HA 0.466 5.088 4.340 0.470 0.000 0.289 27 L C -1.290 175.634 176.870 0.090 0.000 1.032 27 L CA -0.309 54.635 54.840 0.173 0.000 0.810 27 L CB 1.211 43.407 42.059 0.229 0.000 1.205 27 L HN 0.727 nan 8.230 nan 0.000 0.422 28 N N 3.226 121.966 118.700 0.066 0.000 2.443 28 N HA 0.561 5.583 4.740 0.470 0.000 0.269 28 N C 0.357 175.892 175.510 0.043 0.000 0.985 28 N CA 0.575 53.659 53.050 0.056 0.000 0.921 28 N CB 1.496 40.025 38.487 0.069 0.000 1.195 28 N HN 0.805 nan 8.380 nan 0.000 0.492 29 G N 1.750 110.571 108.800 0.035 0.000 2.184 29 G HA2 -0.194 4.048 3.960 0.470 0.000 0.206 29 G HA3 -0.194 4.048 3.960 0.470 0.000 0.206 29 G C 0.964 175.873 174.900 0.015 0.000 0.995 29 G CA 0.188 45.304 45.100 0.027 0.000 0.651 29 G HN 0.831 nan 8.290 nan 0.000 0.511 30 G N 0.242 109.052 108.800 0.017 0.000 2.442 30 G HA2 -0.076 4.166 3.960 0.470 0.000 0.219 30 G HA3 -0.076 4.166 3.960 0.470 0.000 0.219 30 G C 1.254 176.157 174.900 0.006 0.000 1.141 30 G CA 1.539 46.647 45.100 0.012 0.000 0.763 30 G HN 0.572 nan 8.290 nan 0.000 0.554 31 E N -0.324 119.881 120.200 0.008 0.000 2.285 31 E HA -0.008 4.624 4.350 0.470 0.000 0.194 31 E C 1.994 178.592 176.600 -0.004 0.000 0.997 31 E CA 0.595 56.996 56.400 0.002 0.000 0.845 31 E CB 0.181 29.884 29.700 0.005 0.000 0.782 31 E HN 0.320 nan 8.360 nan 0.000 0.491 32 E N -0.126 120.074 120.200 -0.001 0.000 2.473 32 E HA 0.172 4.804 4.350 0.470 0.000 0.204 32 E C -0.090 176.506 176.600 -0.007 0.000 0.994 32 E CA -0.043 56.355 56.400 -0.003 0.000 0.945 32 E CB 0.761 30.464 29.700 0.006 0.000 0.990 32 E HN 0.125 nan 8.360 nan 0.000 0.493 33 A N 1.145 123.961 122.820 -0.007 0.000 2.313 33 A HA 0.249 4.851 4.320 0.470 0.000 0.261 33 A C 0.314 177.879 177.584 -0.032 0.000 1.090 33 A CA -0.532 51.499 52.037 -0.011 0.000 0.807 33 A CB 0.098 19.093 19.000 -0.009 0.000 1.055 33 A HN 0.117 nan 8.150 nan 0.000 0.492 34 N N 1.097 119.776 118.700 -0.035 0.000 2.236 34 N HA -0.017 5.005 4.740 0.470 0.000 0.274 34 N C -1.697 173.763 175.510 -0.084 0.000 1.339 34 N CA -1.138 51.866 53.050 -0.075 0.000 0.845 34 N CB 0.573 39.041 38.487 -0.033 0.000 1.091 34 N HN 0.198 nan 8.380 nan 0.000 0.489 35 P HA -0.121 nan 4.420 nan 0.000 0.219 35 P C 0.467 177.751 177.300 -0.027 0.000 1.146 35 P CA 1.505 64.534 63.100 -0.118 0.000 0.808 35 P CB 0.023 31.620 31.700 -0.171 0.000 0.779 36 H N -0.695 118.392 119.070 0.027 0.000 2.389 36 H HA 0.042 4.880 4.556 0.470 0.000 0.299 36 H C 2.057 177.520 175.328 0.225 0.000 1.081 36 H CA 0.826 56.921 56.048 0.079 0.000 1.345 36 H CB -0.246 29.472 29.762 -0.074 0.000 1.393 36 H HN 0.098 nan 8.280 nan 0.000 0.520 37 A N 0.671 123.668 122.820 0.294 0.000 1.897 37 A HA -0.094 4.508 4.320 0.470 0.000 0.215 37 A C 2.521 180.136 177.584 0.053 0.000 1.181 37 A CA 1.200 53.340 52.037 0.172 0.000 0.620 37 A CB -0.639 18.414 19.000 0.088 0.000 0.821 37 A HN 0.203 nan 8.150 nan 0.000 0.443 38 V N 0.293 120.229 119.914 0.038 0.000 2.427 38 V HA -0.254 4.148 4.120 0.470 0.000 0.248 38 V C 2.495 178.602 176.094 0.022 0.000 1.051 38 V CA 2.315 64.619 62.300 0.006 0.000 1.048 38 V CB -0.670 31.154 31.823 0.001 0.000 0.666 38 V HN 0.662 nan 8.190 nan 0.000 0.456 39 K N 0.063 120.499 120.400 0.059 0.000 2.063 39 K HA -0.170 4.432 4.320 0.470 0.000 0.208 39 K C 2.075 178.704 176.600 0.047 0.000 1.048 39 K CA 1.664 57.988 56.287 0.062 0.000 0.928 39 K CB -0.220 32.338 32.500 0.097 0.000 0.713 39 K HN 0.323 nan 8.250 nan 0.000 0.442 40 V N 1.564 121.511 119.914 0.054 0.000 2.255 40 V HA -0.276 4.126 4.120 0.470 0.000 0.247 40 V C 2.305 178.394 176.094 -0.007 0.000 1.051 40 V CA 1.758 64.066 62.300 0.013 0.000 1.018 40 V CB -0.530 31.269 31.823 -0.039 0.000 0.641 40 V HN 0.372 nan 8.190 nan 0.000 0.445 41 L N 0.122 121.324 121.223 -0.034 0.000 2.012 41 L HA -0.195 4.427 4.340 0.470 0.000 0.210 41 L C 2.405 179.239 176.870 -0.060 0.000 1.073 41 L CA 2.037 56.833 54.840 -0.073 0.000 0.748 41 L CB -0.743 41.230 42.059 -0.144 0.000 0.891 41 L HN 0.221 nan 8.230 nan 0.000 0.431 42 K N -0.871 119.509 120.400 -0.032 0.000 2.097 42 K HA -0.163 4.439 4.320 0.470 0.000 0.206 42 K C 2.097 178.700 176.600 0.006 0.000 1.049 42 K CA 1.205 57.487 56.287 -0.007 0.000 0.933 42 K CB -0.155 32.359 32.500 0.023 0.000 0.717 42 K HN 0.356 nan 8.250 nan 0.000 0.442 43 E N 1.000 121.205 120.200 0.009 0.000 2.085 43 E HA -0.183 4.449 4.350 0.470 0.000 0.194 43 E C 1.996 178.600 176.600 0.006 0.000 0.994 43 E CA 1.103 57.510 56.400 0.011 0.000 0.801 43 E CB -0.061 29.646 29.700 0.011 0.000 0.743 43 E HN 0.300 nan 8.360 nan 0.000 0.453 44 L N 0.760 121.987 121.223 0.006 0.000 2.201 44 L HA -0.048 4.574 4.340 0.470 0.000 0.212 44 L C 1.665 178.536 176.870 0.002 0.000 1.105 44 L CA 0.559 55.407 54.840 0.013 0.000 0.775 44 L CB -0.220 41.882 42.059 0.071 0.000 0.913 44 L HN 0.145 nan 8.230 nan 0.000 0.440 55 M N 0.811 120.463 119.600 0.086 0.000 2.261 55 M HA 0.366 5.128 4.480 0.470 0.000 0.350 55 M C -0.191 176.175 176.300 0.110 0.000 1.343 55 M CA -0.300 55.056 55.300 0.092 0.000 1.003 55 M CB 0.349 33.007 32.600 0.097 0.000 1.848 55 M HN 0.568 nan 8.290 nan 0.000 0.456 56 L N 7.300 128.575 121.223 0.088 0.000 2.367 56 L HA 0.450 5.072 4.340 0.470 0.000 0.275 56 L C -1.101 175.809 176.870 0.067 0.000 1.129 56 L CA 0.430 55.323 54.840 0.089 0.000 0.839 56 L CB 0.426 42.538 42.059 0.088 0.000 1.133 56 L HN 0.671 nan 8.230 nan 0.000 0.453 57 I N 4.489 125.096 120.570 0.060 0.000 2.411 57 I HA 0.294 4.746 4.170 0.470 0.000 0.284 57 I C -0.389 175.722 176.117 -0.011 0.000 1.012 57 I CA -0.313 60.975 61.300 -0.020 0.000 1.119 57 I CB 1.411 39.359 38.000 -0.085 0.000 1.261 57 I HN 0.523 nan 8.210 nan 0.000 0.448 58 S N 7.241 122.926 115.700 -0.026 0.000 2.438 58 S HA 0.584 5.336 4.470 0.470 0.000 0.316 58 S C -0.422 174.154 174.600 -0.040 0.000 1.084 58 S CA -0.445 57.767 58.200 0.020 0.000 1.107 58 S CB 1.364 64.643 63.200 0.132 0.000 0.981 58 S HN 0.493 nan 8.310 nan 0.000 0.466 59 I N 2.955 123.511 120.570 -0.022 0.000 2.465 59 I HA 0.814 5.266 4.170 0.470 0.000 0.291 59 I C 0.009 176.130 176.117 0.007 0.000 1.014 59 I CA 0.102 61.377 61.300 -0.042 0.000 1.093 59 I CB 1.410 39.362 38.000 -0.081 0.000 1.267 59 I HN 0.788 nan 8.210 nan 0.000 0.431 60 G N 5.191 114.003 108.800 0.021 0.000 2.316 60 G HA2 0.295 4.538 3.960 0.470 0.000 0.296 60 G HA3 0.295 4.538 3.960 0.470 0.000 0.296 60 G C -2.039 172.897 174.900 0.060 0.000 1.399 60 G CA -0.768 44.356 45.100 0.040 0.000 0.833 60 G HN 0.500 nan 8.290 nan 0.000 0.565 61 E N 0.382 120.616 120.200 0.056 0.000 2.222 61 E HA 0.500 5.132 4.350 0.470 0.000 0.272 61 E C 0.237 176.880 176.600 0.072 0.000 0.982 61 E CA -0.846 55.595 56.400 0.067 0.000 0.842 61 E CB 1.527 31.256 29.700 0.048 0.000 1.144 61 E HN 0.595 nan 8.360 nan 0.000 0.397 62 K N 0.731 121.179 120.400 0.080 0.000 2.530 62 K HA 0.015 4.618 4.320 0.470 0.000 0.280 62 K C 0.792 177.419 176.600 0.045 0.000 1.004 62 K CA 1.380 57.707 56.287 0.067 0.000 1.071 62 K CB -0.210 32.326 32.500 0.059 0.000 0.876 62 K HN 0.708 nan 8.250 nan 0.000 0.487 63 G N 3.206 112.028 108.800 0.037 0.000 2.284 63 G HA2 -0.221 4.022 3.960 0.470 0.000 0.230 63 G HA3 -0.221 4.022 3.960 0.470 0.000 0.230 63 G C -0.346 174.569 174.900 0.025 0.000 1.021 63 G CA 0.129 45.244 45.100 0.024 0.000 0.619 63 G HN 0.717 nan 8.290 nan 0.000 0.510 64 D N 1.019 121.440 120.400 0.035 0.000 2.399 64 D HA 0.337 5.259 4.640 0.470 0.000 0.241 64 D C 1.570 177.892 176.300 0.036 0.000 1.133 64 D CA -0.047 53.973 54.000 0.034 0.000 0.890 64 D CB 0.768 41.592 40.800 0.040 0.000 1.201 64 D HN 0.307 nan 8.370 nan 0.000 0.432 65 K N 0.652 121.069 120.400 0.028 0.000 2.103 65 K HA -0.148 4.455 4.320 0.470 0.000 0.207 65 K C 1.936 178.559 176.600 0.039 0.000 1.048 65 K CA 1.314 57.616 56.287 0.024 0.000 0.930 65 K CB -0.139 32.372 32.500 0.017 0.000 0.716 65 K HN 0.453 nan 8.250 nan 0.000 0.444 66 S N 0.801 116.534 115.700 0.056 0.000 2.419 66 S HA -0.094 4.658 4.470 0.470 0.000 0.233 66 S C 1.737 176.426 174.600 0.148 0.000 1.016 66 S CA 1.241 59.491 58.200 0.085 0.000 0.974 66 S CB -0.423 62.822 63.200 0.075 0.000 0.786 66 S HN 0.188 nan 8.310 nan 0.000 0.492 67 V N -2.266 117.738 119.914 0.150 0.000 3.085 67 V HA 0.475 4.878 4.120 0.470 0.000 0.345 67 V C 1.538 177.720 176.094 0.148 0.000 1.397 67 V CA -0.661 61.806 62.300 0.279 0.000 1.165 67 V CB -0.562 31.423 31.823 0.270 0.000 1.153 67 V HN 0.200 nan 8.190 nan 0.000 0.495 68 R N 1.072 121.586 120.500 0.024 0.000 2.105 68 R HA -0.106 4.516 4.340 0.470 0.000 0.239 68 R C 2.181 178.398 176.300 -0.138 0.000 1.135 68 R CA 1.932 58.009 56.100 -0.039 0.000 0.967 68 R CB -0.230 30.045 30.300 -0.042 0.000 0.861 68 R HN 0.568 nan 8.270 nan 0.000 0.442 69 K N 0.110 120.314 120.400 -0.326 0.000 2.283 69 K HA -0.142 4.460 4.320 0.470 0.000 0.202 69 K C 0.532 176.786 176.600 -0.577 0.000 1.048 69 K CA 1.212 57.170 56.287 -0.548 0.000 0.948 69 K CB 0.184 32.165 32.500 -0.866 0.000 0.742 69 K HN 0.221 nan 8.250 nan 0.000 0.458 70 Y N -0.195 120.095 120.300 -0.017 0.000 2.507 70 Y HA 0.117 4.949 4.550 0.470 0.000 0.254 70 Y C 1.983 177.819 175.900 -0.106 0.000 1.171 70 Y CA 0.043 58.093 58.100 -0.084 0.000 1.238 70 Y CB 0.147 38.612 38.460 0.008 0.000 1.148 70 Y HN 0.097 nan 8.280 nan 0.000 0.525 71 S N 0.537 116.251 115.700 0.024 0.000 2.402 71 S HA -0.241 4.511 4.470 0.470 0.000 0.233 71 S C 1.770 176.358 174.600 -0.019 0.000 1.030 71 S CA 1.219 59.428 58.200 0.015 0.000 1.003 71 S CB -0.249 62.948 63.200 -0.005 0.000 0.813 71 S HN 0.518 nan 8.310 nan 0.000 0.477 72 R N 0.458 120.926 120.500 -0.053 0.000 2.276 72 R HA 0.206 4.828 4.340 0.470 0.000 0.196 72 R C 1.968 178.208 176.300 -0.100 0.000 0.961 72 R CA 0.495 56.557 56.100 -0.064 0.000 1.024 72 R CB -0.049 30.215 30.300 -0.059 0.000 0.940 72 R HN 0.467 nan 8.270 nan 0.000 0.480 73 Q N 0.439 120.124 119.800 -0.191 0.000 2.354 73 Q HA 0.107 4.729 4.340 0.470 0.000 0.203 73 Q C 0.736 176.638 176.000 -0.164 0.000 0.933 73 Q CA 0.557 56.141 55.803 -0.365 0.000 0.901 73 Q CB 0.299 28.343 28.738 -1.157 0.000 1.007 73 Q HN 0.337 nan 8.270 nan 0.000 0.495 74 I N 3.990 124.537 120.570 -0.039 0.000 2.452 74 I HA 0.071 4.523 4.170 0.470 0.000 0.287 74 I C -2.048 174.119 176.117 0.084 0.000 1.079 74 I CA -1.822 59.540 61.300 0.102 0.000 1.387 74 I CB 0.432 38.507 38.000 0.125 0.000 1.404 74 I HN -0.183 nan 8.210 nan 0.000 0.522 75 P HA -0.048 nan 4.420 nan 0.000 0.266 75 P C -0.543 176.796 177.300 0.065 0.000 1.195 75 P CA -0.030 63.142 63.100 0.120 0.000 0.768 75 P CB 0.431 32.245 31.700 0.191 0.000 0.838 76 D N 2.682 123.048 120.400 -0.056 0.000 2.713 76 D HA 0.070 4.992 4.640 0.470 0.000 0.229 76 D C -0.617 175.431 176.300 -0.420 0.000 1.136 76 D CA 0.094 53.982 54.000 -0.186 0.000 1.010 76 D CB -0.657 40.015 40.800 -0.215 0.000 1.084 76 D HN 0.292 nan 8.370 nan 0.000 0.495 77 H N 1.176 120.156 119.070 -0.151 0.000 2.894 77 H HA 0.213 5.051 4.556 0.470 0.000 0.367 77 H C -0.002 175.290 175.328 -0.059 0.000 1.144 77 H CA -0.898 55.041 56.048 -0.181 0.000 1.180 77 H CB 1.437 30.978 29.762 -0.369 0.000 1.758 77 H HN 0.049 nan 8.280 nan 0.000 0.541 78 K N 1.999 122.434 120.400 0.059 0.000 2.511 78 K HA -0.088 4.514 4.320 0.470 0.000 0.280 78 K C 0.429 177.111 176.600 0.137 0.000 1.008 78 K CA 0.724 57.054 56.287 0.071 0.000 1.050 78 K CB 0.498 33.011 32.500 0.022 0.000 0.889 78 K HN 0.785 nan 8.250 nan 0.000 0.484 79 E N -1.165 119.155 120.200 0.199 0.000 3.628 79 E HA -0.176 4.456 4.350 0.470 0.000 0.309 79 E C 0.552 177.450 176.600 0.495 0.000 0.839 79 E CA 0.764 57.380 56.400 0.360 0.000 1.123 79 E CB -1.543 28.433 29.700 0.460 0.000 1.568 79 E HN 0.848 nan 8.360 nan 0.000 0.440 80 G N 0.336 109.347 108.800 0.352 0.000 2.539 80 G HA2 0.461 4.703 3.960 0.470 0.000 0.258 80 G HA3 0.461 4.703 3.960 0.470 0.000 0.258 80 G C -0.378 174.778 174.900 0.426 0.000 1.202 80 G CA 0.165 45.478 45.100 0.355 0.000 0.851 80 G HN 0.248 nan 8.290 nan 0.000 0.556 81 Y N -1.287 119.200 120.300 0.311 0.000 2.609 81 Y HA 0.635 5.466 4.550 0.470 0.000 0.336 81 Y C -1.812 174.253 175.900 0.275 0.000 1.129 81 Y CA -2.127 56.126 58.100 0.255 0.000 1.040 81 Y CB 1.366 39.957 38.460 0.219 0.000 1.310 81 Y HN 0.618 nan 8.280 nan 0.000 0.460 82 Y N 3.558 124.006 120.300 0.247 0.000 2.352 82 Y HA 0.731 5.563 4.550 0.470 0.000 0.339 82 Y C -1.680 174.343 175.900 0.205 0.000 0.992 82 Y CA -1.756 56.434 58.100 0.150 0.000 1.100 82 Y CB 1.597 40.110 38.460 0.089 0.000 1.192 82 Y HN 0.948 nan 8.280 nan 0.000 0.458 83 L N 5.627 126.619 121.223 -0.385 0.000 2.385 83 L HA 0.701 5.323 4.340 0.470 0.000 0.273 83 L C -1.234 175.236 176.870 -0.667 0.000 0.990 83 L CA -0.319 54.313 54.840 -0.347 0.000 0.821 83 L CB 1.698 43.778 42.059 0.035 0.000 1.279 83 L HN 0.677 nan 8.230 nan 0.000 0.412 84 S N 3.480 118.847 115.700 -0.555 0.000 2.571 84 S HA 0.784 5.536 4.470 0.470 0.000 0.284 84 S C -1.447 173.064 174.600 -0.149 0.000 1.128 84 S CA -0.461 57.516 58.200 -0.372 0.000 0.970 84 S CB 1.794 64.776 63.200 -0.364 0.000 1.039 84 S HN 0.386 nan 8.310 nan 0.000 0.485 85 V N 5.544 125.426 119.914 -0.054 0.000 2.483 85 V HA 0.627 5.029 4.120 0.470 0.000 0.297 85 V C -0.509 175.595 176.094 0.017 0.000 1.027 85 V CA -0.780 61.527 62.300 0.011 0.000 0.855 85 V CB 1.377 33.233 31.823 0.053 0.000 0.995 85 V HN 0.988 nan 8.190 nan 0.000 0.424 86 N N 2.412 121.129 118.700 0.029 0.000 3.204 86 N HA 0.387 5.409 4.740 0.470 0.000 0.285 86 N C 0.587 176.121 175.510 0.040 0.000 1.536 86 N CA -0.850 52.222 53.050 0.037 0.000 0.832 86 N CB 0.675 39.191 38.487 0.047 0.000 1.645 86 N HN 0.200 nan 8.380 nan 0.000 0.586 87 E N 0.375 120.599 120.200 0.040 0.000 2.097 87 E HA -0.265 4.367 4.350 0.470 0.000 0.196 87 E C 1.064 177.691 176.600 0.045 0.000 1.000 87 E CA 2.118 58.541 56.400 0.038 0.000 0.804 87 E CB -0.340 29.381 29.700 0.035 0.000 0.740 87 E HN 0.860 nan 8.360 nan 0.000 0.454 88 K N 0.833 121.264 120.400 0.052 0.000 2.284 88 K HA 0.041 4.643 4.320 0.470 0.000 0.198 88 K C 0.952 177.591 176.600 0.065 0.000 1.048 88 K CA 0.521 56.843 56.287 0.058 0.000 0.987 88 K CB 0.374 32.911 32.500 0.063 0.000 0.800 88 K HN 0.193 nan 8.250 nan 0.000 0.486 89 E N 0.269 120.507 120.200 0.063 0.000 2.416 89 E HA 0.356 4.989 4.350 0.470 0.000 0.280 89 E C -1.378 175.236 176.600 0.022 0.000 1.055 89 E CA -0.969 55.465 56.400 0.057 0.000 0.825 89 E CB 1.060 30.812 29.700 0.087 0.000 1.312 89 E HN 0.054 nan 8.360 nan 0.000 0.452 90 I N 1.447 122.008 120.570 -0.014 0.000 2.406 90 I HA 0.388 4.840 4.170 0.470 0.000 0.290 90 I C -0.900 175.116 176.117 -0.168 0.000 0.999 90 I CA -1.178 60.073 61.300 -0.082 0.000 1.124 90 I CB 1.987 39.928 38.000 -0.098 0.000 1.289 90 I HN 0.309 nan 8.210 nan 0.000 0.441 91 V N 7.608 127.372 119.914 -0.250 0.000 2.495 91 V HA 0.476 4.878 4.120 0.470 0.000 0.298 91 V C -0.291 175.622 176.094 -0.303 0.000 1.031 91 V CA -0.513 61.578 62.300 -0.348 0.000 0.871 91 V CB 1.886 33.346 31.823 -0.605 0.000 0.988 91 V HN 0.472 nan 8.190 nan 0.000 0.432 92 L N 4.713 125.798 121.223 -0.229 0.000 2.490 92 L HA 0.761 5.383 4.340 0.470 0.000 0.256 92 L C -0.071 176.767 176.870 -0.053 0.000 1.089 92 L CA -0.237 54.496 54.840 -0.178 0.000 0.916 92 L CB 1.442 43.327 42.059 -0.289 0.000 1.188 92 L HN 0.711 nan 8.230 nan 0.000 0.476 93 A N 1.627 124.484 122.820 0.061 0.000 2.310 93 A HA 0.812 5.414 4.320 0.470 0.000 0.304 93 A C 0.203 177.923 177.584 0.226 0.000 1.231 93 A CA -0.365 51.762 52.037 0.149 0.000 0.799 93 A CB 1.081 20.212 19.000 0.219 0.000 1.162 93 A HN 0.572 nan 8.150 nan 0.000 0.486 94 G N 0.746 109.653 108.800 0.178 0.000 2.400 94 G HA2 0.361 4.603 3.960 0.470 0.000 0.301 94 G HA3 0.361 4.603 3.960 0.470 0.000 0.301 94 G C 0.549 175.556 174.900 0.179 0.000 1.154 94 G CA -0.402 44.825 45.100 0.212 0.000 0.852 94 G HN 0.680 nan 8.290 nan 0.000 0.511 95 N N -0.220 118.596 118.700 0.194 0.000 2.309 95 N HA -0.017 5.005 4.740 0.470 0.000 0.182 95 N C 0.146 175.716 175.510 0.099 0.000 1.018 95 N CA 1.386 54.516 53.050 0.134 0.000 0.876 95 N CB 0.170 38.734 38.487 0.129 0.000 0.972 95 N HN 0.750 nan 8.380 nan 0.000 0.434 96 D N -2.919 117.545 120.400 0.107 0.000 2.677 96 D HA 0.160 5.082 4.640 0.470 0.000 0.298 96 D C 0.207 176.542 176.300 0.059 0.000 1.250 96 D CA -0.613 53.430 54.000 0.071 0.000 0.888 96 D CB 0.242 41.081 40.800 0.066 0.000 1.397 96 D HN -0.118 nan 8.370 nan 0.000 0.461 97 E N -0.669 119.547 120.200 0.027 0.000 2.110 97 E HA -0.168 4.464 4.350 0.470 0.000 0.193 97 E C 1.726 178.316 176.600 -0.015 0.000 0.988 97 E CA 0.785 57.187 56.400 0.004 0.000 0.804 97 E CB 0.094 29.781 29.700 -0.022 0.000 0.745 97 E HN 0.334 nan 8.360 nan 0.000 0.458 98 R N 0.309 120.781 120.500 -0.047 0.000 2.092 98 R HA -0.098 4.524 4.340 0.470 0.000 0.231 98 R C 2.420 178.577 176.300 -0.238 0.000 1.119 98 R CA 1.270 57.249 56.100 -0.202 0.000 0.970 98 R CB -0.362 29.828 30.300 -0.183 0.000 0.864 98 R HN 0.198 nan 8.270 nan 0.000 0.440 99 G N -0.527 108.302 108.800 0.047 0.000 2.469 99 G HA2 -0.282 3.960 3.960 0.470 0.000 0.219 99 G HA3 -0.282 3.960 3.960 0.470 0.000 0.219 99 G C 1.280 176.276 174.900 0.160 0.000 1.150 99 G CA 1.444 46.702 45.100 0.262 0.000 0.763 99 G HN 0.347 nan 8.290 nan 0.000 0.561 100 T N -0.234 114.368 114.554 0.079 0.000 2.708 100 T HA -0.171 4.461 4.350 0.470 0.000 0.266 100 T C 1.996 176.682 174.700 -0.022 0.000 1.037 100 T CA 1.286 63.402 62.100 0.027 0.000 1.146 100 T CB -0.388 68.499 68.868 0.031 0.000 0.865 100 T HN 0.338 nan 8.240 nan 0.000 0.435 101 Y N 0.918 121.135 120.300 -0.138 0.000 2.165 101 Y HA -0.246 4.587 4.550 0.471 0.000 0.286 101 Y C 2.106 177.952 175.900 -0.089 0.000 1.155 101 Y CA 1.205 59.226 58.100 -0.132 0.000 1.164 101 Y CB -0.453 37.904 38.460 -0.172 0.000 0.978 101 Y HN 0.192 nan 8.280 nan 0.000 0.513 102 Y N -0.536 119.718 120.300 -0.077 0.000 2.242 102 Y HA -0.106 4.725 4.550 0.469 0.000 0.291 102 Y C 2.657 178.088 175.900 -0.782 0.000 1.137 102 Y CA 0.473 58.384 58.100 -0.314 0.000 1.181 102 Y CB -1.527 36.921 38.460 -0.020 0.000 0.989 102 Y HN 0.226 nan 8.280 nan 0.000 0.527 103 A N 0.115 122.424 122.820 -0.852 0.000 1.917 103 A HA -0.200 4.402 4.320 0.470 0.000 0.219 103 A C 2.324 179.640 177.584 -0.446 0.000 1.182 103 A CA 1.791 53.227 52.037 -1.001 0.000 0.633 103 A CB -1.192 17.518 19.000 -0.483 0.000 0.819 103 A HN 0.417 nan 8.150 nan 0.000 0.448 104 L N -0.647 120.378 121.223 -0.330 0.000 2.131 104 L HA -0.207 4.415 4.340 0.470 0.000 0.210 104 L C 2.741 179.488 176.870 -0.206 0.000 1.092 104 L CA 1.307 56.015 54.840 -0.221 0.000 0.759 104 L CB -0.269 41.645 42.059 -0.241 0.000 0.903 104 L HN 0.351 nan 8.230 nan 0.000 0.435 105 Q N -1.078 118.525 119.800 -0.329 0.000 2.172 105 Q HA -0.102 4.520 4.340 0.470 0.000 0.200 105 Q C 2.265 178.122 176.000 -0.237 0.000 0.964 105 Q CA 1.655 57.280 55.803 -0.297 0.000 0.855 105 Q CB -0.458 28.085 28.738 -0.325 0.000 0.918 105 Q HN 0.453 nan 8.270 nan 0.000 0.444 106 T N 1.015 115.421 114.554 -0.246 0.000 2.812 106 T HA -0.083 4.549 4.350 0.470 0.000 0.264 106 T C 1.468 176.120 174.700 -0.080 0.000 1.042 106 T CA 0.724 62.729 62.100 -0.157 0.000 1.140 106 T CB -0.363 68.448 68.868 -0.096 0.000 0.870 106 T HN 0.190 nan 8.240 nan 0.000 0.445 107 F N 2.443 122.272 119.950 -0.203 0.000 2.091 107 F HA -0.123 4.685 4.527 0.470 0.000 0.299 107 F C 2.446 178.161 175.800 -0.142 0.000 1.103 107 F CA 1.101 59.004 58.000 -0.162 0.000 1.228 107 F CB -0.711 38.184 39.000 -0.175 0.000 0.984 107 F HN 0.149 nan 8.300 nan 0.000 0.477 108 A N -0.451 122.306 122.820 -0.106 0.000 1.978 108 A HA -0.245 4.357 4.320 0.470 0.000 0.220 108 A C 2.100 179.560 177.584 -0.207 0.000 1.170 108 A CA 1.880 53.814 52.037 -0.171 0.000 0.636 108 A CB -0.762 18.176 19.000 -0.104 0.000 0.810 108 A HN 0.629 nan 8.150 nan 0.000 0.448 109 Q N -0.730 118.961 119.800 -0.182 0.000 2.245 109 Q HA 0.101 4.723 4.340 0.470 0.000 0.201 109 Q C 1.863 177.761 176.000 -0.169 0.000 0.955 109 Q CA 0.765 56.478 55.803 -0.151 0.000 0.870 109 Q CB -0.156 28.506 28.738 -0.126 0.000 0.945 109 Q HN 0.686 nan 8.270 nan 0.000 0.461 110 L N 0.178 121.263 121.223 -0.230 0.000 2.156 110 L HA -0.045 4.577 4.340 0.470 0.000 0.208 110 L C 0.794 177.500 176.870 -0.274 0.000 1.095 110 L CA -0.096 54.604 54.840 -0.234 0.000 0.770 110 L CB -0.140 41.763 42.059 -0.260 0.000 0.914 110 L HN 0.222 nan 8.230 nan 0.000 0.439 111 L N 2.161 123.153 121.223 -0.385 0.000 2.530 111 L HA 0.081 4.704 4.340 0.470 0.000 0.273 111 L C -0.298 176.455 176.870 -0.195 0.000 1.141 111 L CA 0.794 55.433 54.840 -0.335 0.000 0.905 111 L CB -0.389 41.422 42.059 -0.412 0.000 1.202 111 L HN -0.033 nan 8.230 nan 0.000 0.473 112 K N 4.854 125.167 120.400 -0.145 0.000 2.579 112 K HA 0.272 4.874 4.320 0.470 0.000 0.250 112 K C -0.720 175.834 176.600 -0.076 0.000 0.952 112 K CA -0.536 55.692 56.287 -0.098 0.000 0.857 112 K CB 1.405 33.857 32.500 -0.081 0.000 1.123 112 K HN 0.573 nan 8.250 nan 0.000 0.433 113 D N 1.952 122.314 120.400 -0.064 0.000 2.723 113 D HA -0.177 4.745 4.640 0.470 0.000 0.236 113 D C 0.804 177.078 176.300 -0.044 0.000 1.138 113 D CA 1.705 55.677 54.000 -0.047 0.000 0.676 113 D CB -0.980 39.797 40.800 -0.037 0.000 1.069 113 D HN 1.047 nan 8.370 nan 0.000 0.430 114 G N -0.651 108.117 108.800 -0.054 0.000 2.184 114 G HA2 -0.373 3.870 3.960 0.470 0.000 0.264 114 G HA3 -0.373 3.870 3.960 0.470 0.000 0.264 114 G C 0.328 175.199 174.900 -0.048 0.000 0.975 114 G CA 1.013 46.086 45.100 -0.044 0.000 0.642 114 G HN 0.512 nan 8.290 nan 0.000 0.536 115 K N -0.671 119.690 120.400 -0.064 0.000 2.267 115 K HA 0.828 5.430 4.320 0.470 0.000 0.246 115 K C -0.290 176.250 176.600 -0.099 0.000 0.954 115 K CA -0.817 55.433 56.287 -0.061 0.000 0.824 115 K CB 1.848 34.321 32.500 -0.045 0.000 1.167 115 K HN 0.110 nan 8.250 nan 0.000 0.431 116 L N 2.990 124.162 121.223 -0.085 0.000 2.386 116 L HA 0.507 5.129 4.340 0.470 0.000 0.271 116 L C -2.339 174.492 176.870 -0.065 0.000 0.993 116 L CA -2.179 52.595 54.840 -0.110 0.000 0.819 116 L CB 2.272 44.273 42.059 -0.096 0.000 1.294 116 L HN 0.468 nan 8.230 nan 0.000 0.414 117 P HA 0.080 nan 4.420 nan 0.000 0.277 117 P C -1.135 176.152 177.300 -0.022 0.000 1.240 117 P CA -0.444 62.633 63.100 -0.040 0.000 0.798 117 P CB 1.007 32.681 31.700 -0.043 0.000 0.979 118 E N 1.527 121.722 120.200 -0.008 0.000 2.180 118 E HA 0.370 5.002 4.350 0.470 0.000 0.283 118 E C -0.563 176.038 176.600 0.002 0.000 1.061 118 E CA -0.612 55.790 56.400 0.003 0.000 0.861 118 E CB 0.222 29.928 29.700 0.010 0.000 1.056 118 E HN 0.317 nan 8.360 nan 0.000 0.407 119 V N 1.017 120.931 119.914 -0.001 0.000 3.120 119 V HA 0.595 4.997 4.120 0.470 0.000 0.303 119 V C -1.074 175.008 176.094 -0.020 0.000 1.238 119 V CA -1.037 61.260 62.300 -0.005 0.000 1.008 119 V CB 1.871 33.687 31.823 -0.012 0.000 1.064 119 V HN 0.746 nan 8.190 nan 0.000 0.434 120 E N 2.030 122.223 120.200 -0.011 0.000 2.246 120 E HA 0.728 5.360 4.350 0.470 0.000 0.266 120 E C -1.893 174.699 176.600 -0.013 0.000 0.880 120 E CA -0.784 55.593 56.400 -0.037 0.000 0.762 120 E CB 2.264 32.006 29.700 0.069 0.000 1.180 120 E HN 0.820 nan 8.360 nan 0.000 0.416 121 I N 3.748 124.275 120.570 -0.071 0.000 2.498 121 I HA 0.369 4.821 4.170 0.470 0.000 0.290 121 I C -0.646 175.480 176.117 0.014 0.000 1.032 121 I CA -0.774 60.520 61.300 -0.010 0.000 1.073 121 I CB 2.019 40.038 38.000 0.030 0.000 1.251 121 I HN 0.308 nan 8.210 nan 0.000 0.426 122 K N 4.275 124.700 120.400 0.042 0.000 2.358 122 K HA 0.547 5.149 4.320 0.470 0.000 0.260 122 K C -1.452 175.091 176.600 -0.094 0.000 0.956 122 K CA -0.722 55.599 56.287 0.056 0.000 0.834 122 K CB 1.894 34.494 32.500 0.167 0.000 1.102 122 K HN 0.386 nan 8.250 nan 0.000 0.431 123 D N 1.866 122.092 120.400 -0.290 0.000 2.661 123 D HA 0.508 5.430 4.640 0.470 0.000 0.228 123 D C -1.710 174.511 176.300 -0.133 0.000 1.183 123 D CA -0.290 53.496 54.000 -0.357 0.000 0.844 123 D CB 1.272 41.730 40.800 -0.569 0.000 1.555 123 D HN 0.410 nan 8.370 nan 0.000 0.453 124 Y N -1.750 118.434 120.300 -0.193 0.000 2.687 124 Y HA 0.543 5.375 4.550 0.469 0.000 0.338 124 Y C -3.116 172.028 175.900 -1.259 0.000 1.189 124 Y CA -1.882 55.937 58.100 -0.468 0.000 1.097 124 Y CB 0.718 38.913 38.460 -0.441 0.000 1.342 124 Y HN 0.070 nan 8.280 nan 0.000 0.461 125 P HA 0.300 nan 4.420 nan 0.000 0.286 125 P C -0.204 176.696 177.300 -0.666 0.000 1.261 125 P CA -0.363 61.792 63.100 -1.575 0.000 0.821 125 P CB 2.109 33.130 31.700 -1.131 0.000 1.013 126 S N 0.345 115.697 115.700 -0.579 0.000 2.470 126 S HA 0.073 4.825 4.470 0.470 0.000 0.225 126 S C 0.868 175.323 174.600 -0.242 0.000 1.006 126 S CA 0.306 58.316 58.200 -0.317 0.000 0.934 126 S CB 0.001 63.013 63.200 -0.314 0.000 0.778 126 S HN 0.324 nan 8.310 nan 0.000 0.517 127 V N 1.786 121.539 119.914 -0.268 0.000 2.495 127 V HA 0.373 4.775 4.120 0.470 0.000 0.298 127 V C 1.021 177.004 176.094 -0.184 0.000 1.031 127 V CA -0.856 61.333 62.300 -0.186 0.000 0.871 127 V CB 1.890 33.617 31.823 -0.159 0.000 0.988 127 V HN 0.134 nan 8.190 nan 0.000 0.432 128 R N 2.991 123.368 120.500 -0.206 0.000 2.066 128 R HA -0.034 4.588 4.340 0.470 0.000 0.232 128 R C -0.364 175.658 176.300 -0.463 0.000 1.131 128 R CA 1.432 57.310 56.100 -0.368 0.000 0.955 128 R CB 0.101 30.104 30.300 -0.496 0.000 0.851 128 R HN 0.619 nan 8.270 nan 0.000 0.432 129 Y N 0.126 120.410 120.300 -0.026 0.000 2.341 129 Y HA 0.466 5.301 4.550 0.475 0.000 0.338 129 Y C -0.573 175.300 175.900 -0.045 0.000 0.965 129 Y CA -0.868 57.225 58.100 -0.012 0.000 1.108 129 Y CB 1.783 40.214 38.460 -0.049 0.000 1.180 129 Y HN -0.087 nan 8.280 nan 0.000 0.458 130 R N 1.944 122.564 120.500 0.200 0.000 2.538 130 R HA 0.782 5.404 4.340 0.470 0.000 0.292 130 R C -0.249 176.132 176.300 0.135 0.000 1.008 130 R CA -0.776 55.417 56.100 0.155 0.000 0.896 130 R CB 2.207 32.589 30.300 0.136 0.000 1.187 130 R HN 0.912 nan 8.270 nan 0.000 0.440 131 G N 0.794 109.657 108.800 0.104 0.000 2.452 131 G HA2 0.284 4.526 3.960 0.470 0.000 0.224 131 G HA3 0.284 4.526 3.960 0.470 0.000 0.224 131 G C -1.805 173.059 174.900 -0.059 0.000 1.208 131 G CA -0.480 44.604 45.100 -0.026 0.000 0.946 131 G HN 0.302 nan 8.290 nan 0.000 0.481 132 V N 0.033 119.861 119.914 -0.144 0.000 2.656 132 V HA 0.704 5.106 4.120 0.470 0.000 0.307 132 V C -0.515 175.489 176.094 -0.150 0.000 1.051 132 V CA -0.777 61.471 62.300 -0.087 0.000 0.893 132 V CB 1.593 33.417 31.823 0.002 0.000 0.999 132 V HN 1.056 nan 8.190 nan 0.000 0.426 133 V N 4.245 123.950 119.914 -0.347 0.000 2.357 133 V HA 0.463 4.865 4.120 0.470 0.000 0.284 133 V C 0.215 175.938 176.094 -0.618 0.000 1.018 133 V CA -0.250 61.679 62.300 -0.618 0.000 0.841 133 V CB 1.465 32.620 31.823 -1.113 0.000 0.991 133 V HN 1.028 nan 8.190 nan 0.000 0.437 134 E N 4.948 124.748 120.200 -0.666 0.000 1.856 134 E HA 0.385 5.017 4.350 0.470 0.000 0.263 134 E C 0.726 176.720 176.600 -1.011 0.000 1.137 134 E CA 0.311 56.183 56.400 -0.881 0.000 1.007 134 E CB 0.311 29.491 29.700 -0.866 0.000 1.117 134 E HN 0.925 nan 8.360 nan 0.000 0.438 135 G N 4.104 112.403 108.800 -0.835 0.000 3.839 135 G HA2 0.104 4.346 3.960 0.470 0.000 0.286 135 G HA3 0.104 4.346 3.960 0.470 0.000 0.286 135 G C -0.164 174.483 174.900 -0.422 0.000 1.005 135 G CA -0.386 44.378 45.100 -0.560 0.000 0.824 135 G HN 0.422 nan 8.290 nan 0.000 0.489 136 F N -0.704 119.013 119.950 -0.388 0.000 2.380 136 F HA 0.794 5.613 4.527 0.487 0.000 0.321 136 F C -0.396 175.173 175.800 -0.385 0.000 1.103 136 F CA -2.826 54.985 58.000 -0.316 0.000 1.067 136 F CB 0.429 39.283 39.000 -0.244 0.000 1.265 136 F HN -0.061 nan 8.300 nan 0.000 0.517 137 Y N 0.765 121.165 120.300 0.166 0.000 2.299 137 Y HA 0.568 5.403 4.550 0.474 0.000 0.326 137 Y C 0.858 176.888 175.900 0.217 0.000 1.164 137 Y CA 0.361 58.518 58.100 0.094 0.000 1.234 137 Y CB 0.983 39.433 38.460 -0.017 0.000 1.219 137 Y HN 1.096 nan 8.280 nan 0.000 0.497 138 G N 0.460 109.457 108.800 0.328 0.000 2.331 138 G HA2 -0.085 4.157 3.960 0.470 0.000 0.402 138 G HA3 -0.085 4.157 3.960 0.470 0.000 0.402 138 G C -1.075 173.988 174.900 0.272 0.000 1.275 138 G CA -1.186 44.078 45.100 0.274 0.000 1.003 138 G HN 0.493 nan 8.290 nan 0.000 0.500 139 T N 3.527 118.218 114.554 0.227 0.000 2.793 139 T HA 0.435 5.067 4.350 0.470 0.000 0.289 139 T C -1.938 172.953 174.700 0.320 0.000 0.956 139 T CA 0.275 62.509 62.100 0.224 0.000 1.177 139 T CB 0.708 69.685 68.868 0.182 0.000 0.897 139 T HN 0.466 nan 8.240 nan 0.000 0.533 140 P HA 0.060 nan 4.420 nan 0.000 0.269 140 P C -0.071 177.460 177.300 0.385 0.000 1.215 140 P CA -0.663 62.553 63.100 0.193 0.000 0.780 140 P CB 0.398 32.137 31.700 0.065 0.000 0.898 141 W N 1.573 123.019 121.300 0.242 0.000 2.293 141 W HA 0.042 4.990 4.660 0.480 0.000 0.342 141 W C 1.095 177.714 176.519 0.166 0.000 1.274 141 W CA -0.203 57.259 57.345 0.195 0.000 1.290 141 W CB -0.907 28.669 29.460 0.193 0.000 1.176 141 W HN 0.353 nan 8.180 nan 0.000 0.570 142 S N 1.486 117.378 115.700 0.319 0.000 2.576 142 S HA -0.090 4.662 4.470 0.470 0.000 0.272 142 S C 1.132 175.870 174.600 0.230 0.000 1.352 142 S CA 0.262 58.600 58.200 0.231 0.000 1.021 142 S CB 0.793 64.075 63.200 0.137 0.000 0.887 142 S HN 0.566 nan 8.310 nan 0.000 0.542 143 H N 1.436 120.587 119.070 0.135 0.000 2.319 143 H HA -0.091 4.746 4.556 0.468 0.000 0.299 143 H C 2.075 177.432 175.328 0.047 0.000 1.092 143 H CA 2.545 58.657 56.048 0.105 0.000 1.302 143 H CB -0.116 29.692 29.762 0.076 0.000 1.373 143 H HN 0.622 nan 8.280 nan 0.000 0.497 144 Q N -0.045 119.756 119.800 0.001 0.000 2.124 144 Q HA -0.068 4.554 4.340 0.470 0.000 0.202 144 Q C 2.571 178.480 176.000 -0.152 0.000 0.977 144 Q CA 1.190 56.937 55.803 -0.094 0.000 0.850 144 Q CB -0.633 28.088 28.738 -0.027 0.000 0.901 144 Q HN 0.628 nan 8.270 nan 0.000 0.429 145 A N 1.210 123.952 122.820 -0.130 0.000 1.902 145 A HA -0.207 4.395 4.320 0.470 0.000 0.217 145 A C 2.177 179.584 177.584 -0.296 0.000 1.181 145 A CA 1.474 53.361 52.037 -0.251 0.000 0.623 145 A CB -0.449 18.375 19.000 -0.293 0.000 0.818 145 A HN 0.276 nan 8.150 nan 0.000 0.443 146 R N -0.583 119.829 120.500 -0.147 0.000 2.096 146 R HA -0.029 4.593 4.340 0.470 0.000 0.235 146 R C 2.047 178.192 176.300 -0.259 0.000 1.127 146 R CA 1.350 57.373 56.100 -0.128 0.000 0.968 146 R CB -0.513 29.838 30.300 0.085 0.000 0.861 146 R HN 0.510 nan 8.270 nan 0.000 0.440 147 L N -0.152 120.897 121.223 -0.289 0.000 2.046 147 L HA -0.207 4.415 4.340 0.470 0.000 0.208 147 L C 2.642 179.368 176.870 -0.240 0.000 1.077 147 L CA 1.304 55.984 54.840 -0.267 0.000 0.747 147 L CB -0.493 41.403 42.059 -0.272 0.000 0.896 147 L HN 0.217 nan 8.230 nan 0.000 0.432 148 S N -1.052 114.498 115.700 -0.249 0.000 2.382 148 S HA -0.194 4.558 4.470 0.470 0.000 0.228 148 S C 2.027 176.440 174.600 -0.311 0.000 1.027 148 S CA 1.088 59.143 58.200 -0.242 0.000 0.991 148 S CB -0.034 63.014 63.200 -0.253 0.000 0.823 148 S HN 0.368 nan 8.310 nan 0.000 0.469 149 Q N 0.760 120.289 119.800 -0.452 0.000 2.020 149 Q HA -0.054 4.568 4.340 0.470 0.000 0.202 149 Q C 2.362 177.766 176.000 -0.994 0.000 0.982 149 Q CA 1.365 56.748 55.803 -0.701 0.000 0.838 149 Q CB -0.715 27.607 28.738 -0.694 0.000 0.899 149 Q HN 0.553 nan 8.270 nan 0.000 0.423 150 L N 0.873 121.673 121.223 -0.706 0.000 2.079 150 L HA -0.227 4.395 4.340 0.470 0.000 0.210 150 L C 2.403 179.148 176.870 -0.208 0.000 1.081 150 L CA 1.092 55.661 54.840 -0.452 0.000 0.752 150 L CB -0.475 41.463 42.059 -0.201 0.000 0.896 150 L HN 0.099 nan 8.230 nan 0.000 0.433 151 K N -0.437 119.871 120.400 -0.154 0.000 2.057 151 K HA -0.150 4.452 4.320 0.470 0.000 0.206 151 K C 2.033 178.660 176.600 0.044 0.000 1.050 151 K CA 1.354 57.625 56.287 -0.027 0.000 0.935 151 K CB -0.645 31.840 32.500 -0.024 0.000 0.715 151 K HN 0.165 nan 8.250 nan 0.000 0.439 152 F N 1.037 120.889 119.950 -0.162 0.000 2.171 152 F HA -0.222 4.586 4.527 0.469 0.000 0.300 152 F C 1.911 177.784 175.800 0.122 0.000 1.090 152 F CA 1.287 59.260 58.000 -0.045 0.000 1.293 152 F CB -0.164 38.783 39.000 -0.088 0.000 1.013 152 F HN -0.040 nan 8.300 nan 0.000 0.486 153 Y N 0.214 120.584 120.300 0.116 0.000 2.163 153 Y HA -0.003 4.827 4.550 0.467 0.000 0.288 153 Y C 2.775 178.700 175.900 0.043 0.000 1.136 153 Y CA 0.585 58.723 58.100 0.064 0.000 1.147 153 Y CB -1.678 36.866 38.460 0.139 0.000 0.987 153 Y HN 0.077 nan 8.280 nan 0.000 0.509 154 G N 0.212 109.174 108.800 0.270 0.000 2.476 154 G HA2 -0.281 3.961 3.960 0.470 0.000 0.218 154 G HA3 -0.281 3.961 3.960 0.470 0.000 0.218 154 G C 1.760 176.780 174.900 0.200 0.000 1.164 154 G CA 1.044 46.354 45.100 0.349 0.000 0.768 154 G HN 0.338 nan 8.290 nan 0.000 0.560 155 K N 0.127 120.536 120.400 0.015 0.000 2.152 155 K HA -0.084 4.518 4.320 0.470 0.000 0.206 155 K C 1.361 177.797 176.600 -0.273 0.000 1.048 155 K CA 1.359 57.559 56.287 -0.145 0.000 0.933 155 K CB -0.111 32.285 32.500 -0.173 0.000 0.721 155 K HN 0.305 nan 8.250 nan 0.000 0.447 156 N N 0.059 118.576 118.700 -0.305 0.000 2.238 156 N HA 0.083 5.105 4.740 0.470 0.000 0.222 156 N C -0.977 174.304 175.510 -0.381 0.000 1.133 156 N CA -0.088 52.710 53.050 -0.420 0.000 0.854 156 N CB 0.653 38.831 38.487 -0.514 0.000 1.041 156 N HN -0.004 nan 8.380 nan 0.000 0.510 157 K N -0.140 120.048 120.400 -0.353 0.000 3.129 157 K HA -0.219 4.383 4.320 0.470 0.000 0.273 157 K C -0.640 175.857 176.600 -0.172 0.000 1.123 157 K CA 0.629 56.551 56.287 -0.609 0.000 0.800 157 K CB -1.577 30.155 32.500 -1.279 0.000 1.238 157 K HN 0.383 nan 8.250 nan 0.000 0.492 158 M N 1.603 121.221 119.600 0.031 0.000 2.180 158 M HA 0.076 4.838 4.480 0.470 0.000 0.358 158 M C 1.156 177.603 176.300 0.246 0.000 1.233 158 M CA -0.149 55.221 55.300 0.115 0.000 1.114 158 M CB 0.668 33.281 32.600 0.021 0.000 1.594 158 M HN 0.178 nan 8.290 nan 0.000 0.467 159 N N 0.452 119.320 118.700 0.279 0.000 2.203 159 N HA 0.100 5.122 4.740 0.470 0.000 0.207 159 N C -0.873 174.816 175.510 0.298 0.000 1.130 159 N CA -0.225 53.031 53.050 0.344 0.000 0.861 159 N CB 0.671 39.402 38.487 0.406 0.000 1.005 159 N HN 0.391 nan 8.380 nan 0.000 0.507 160 T N 0.482 115.179 114.554 0.238 0.000 2.971 160 T HA 0.251 4.883 4.350 0.470 0.000 0.304 160 T C -2.217 172.579 174.700 0.161 0.000 1.038 160 T CA -0.494 61.727 62.100 0.202 0.000 1.007 160 T CB 1.492 70.487 68.868 0.212 0.000 1.055 160 T HN 0.168 nan 8.240 nan 0.000 0.451 161 Y N 4.037 124.341 120.300 0.007 0.000 2.329 161 Y HA 0.656 5.492 4.550 0.477 0.000 0.328 161 Y C -1.451 174.315 175.900 -0.222 0.000 0.992 161 Y CA -1.606 56.459 58.100 -0.057 0.000 1.151 161 Y CB 0.665 39.200 38.460 0.124 0.000 1.150 161 Y HN 0.607 nan 8.280 nan 0.000 0.450 162 I N 7.661 127.824 120.570 -0.679 0.000 2.312 162 I HA 0.164 4.616 4.170 0.470 0.000 0.290 162 I C -1.026 174.431 176.117 -1.101 0.000 1.008 162 I CA -0.911 59.940 61.300 -0.747 0.000 1.226 162 I CB 0.794 38.547 38.000 -0.412 0.000 1.371 162 I HN 0.644 nan 8.210 nan 0.000 0.468 163 Y N 5.982 125.516 120.300 -1.276 0.000 2.452 163 Y HA 0.539 5.351 4.550 0.437 0.000 0.348 163 Y C 0.641 176.008 175.900 -0.888 0.000 0.985 163 Y CA -0.283 57.186 58.100 -1.052 0.000 1.214 163 Y CB 0.944 38.939 38.460 -0.775 0.000 1.136 163 Y HN 0.612 nan 8.280 nan 0.000 0.523 164 G N 7.274 115.359 108.800 -1.192 0.000 4.973 164 G HA2 0.156 4.398 3.960 0.470 0.000 0.211 164 G HA3 0.156 4.398 3.960 0.470 0.000 0.211 164 G C -3.338 170.778 174.900 -1.307 0.000 0.784 164 G CA -0.936 43.312 45.100 -1.419 0.000 0.657 164 G HN 0.413 nan 8.290 nan 0.000 0.480 165 P HA 0.146 nan 4.420 nan 0.000 0.271 165 P C 0.902 177.847 177.300 -0.591 0.000 1.233 165 P CA -0.154 62.367 63.100 -0.964 0.000 0.764 165 P CB 1.618 32.824 31.700 -0.823 0.000 0.825 166 K N 1.988 122.053 120.400 -0.559 0.000 2.152 166 K HA -0.130 4.472 4.320 0.470 0.000 0.206 166 K C 0.469 176.986 176.600 -0.138 0.000 1.048 166 K CA 1.490 57.529 56.287 -0.414 0.000 0.933 166 K CB -0.250 31.730 32.500 -0.867 0.000 0.721 166 K HN 0.487 nan 8.250 nan 0.000 0.447 167 D N 0.879 121.219 120.400 -0.100 0.000 2.340 167 D HA -0.035 4.887 4.640 0.470 0.000 0.217 167 D C -0.115 176.222 176.300 0.062 0.000 1.081 167 D CA 0.086 54.105 54.000 0.032 0.000 0.842 167 D CB -0.014 40.839 40.800 0.089 0.000 0.934 167 D HN 0.070 nan 8.370 nan 0.000 0.511 168 D N 1.586 122.023 120.400 0.062 0.000 2.339 168 D HA 0.028 4.950 4.640 0.470 0.000 0.256 168 D C -1.336 175.075 176.300 0.185 0.000 1.214 168 D CA -1.856 52.261 54.000 0.195 0.000 0.877 168 D CB 1.690 42.664 40.800 0.290 0.000 1.111 168 D HN -0.023 nan 8.370 nan 0.000 0.478 169 P HA -0.128 nan 4.420 nan 0.000 0.223 169 P C 0.638 177.773 177.300 -0.275 0.000 1.151 169 P CA 0.864 63.877 63.100 -0.145 0.000 0.787 169 P CB 0.029 31.540 31.700 -0.316 0.000 0.788 170 Y N -1.620 118.724 120.300 0.074 0.000 2.511 170 Y HA 0.009 4.836 4.550 0.463 0.000 0.279 170 Y C 2.652 178.730 175.900 0.296 0.000 1.157 170 Y CA 0.580 58.648 58.100 -0.052 0.000 1.300 170 Y CB -0.925 37.074 38.460 -0.768 0.000 1.052 170 Y HN 0.140 nan 8.280 nan 0.000 0.529 171 H N -1.585 117.707 119.070 0.369 0.000 2.451 171 H HA 0.201 5.085 4.556 0.546 0.000 0.294 171 H C 1.266 176.702 175.328 0.181 0.000 1.028 171 H CA 0.879 57.087 56.048 0.266 0.000 1.349 171 H CB 0.368 30.191 29.762 0.101 0.000 1.444 171 H HN 0.058 nan 8.280 nan 0.000 0.538 172 S N -1.105 114.635 115.700 0.065 0.000 2.795 172 S HA 0.758 5.510 4.470 0.470 0.000 0.308 172 S C -0.793 173.966 174.600 0.264 0.000 1.098 172 S CA -0.424 57.819 58.200 0.071 0.000 0.934 172 S CB 0.723 63.971 63.200 0.079 0.000 1.300 172 S HN 0.548 nan 8.310 nan 0.000 0.566 173 A N 1.712 124.697 122.820 0.274 0.000 2.327 173 A HA 0.617 5.219 4.320 0.470 0.000 0.283 173 A C -1.817 175.819 177.584 0.087 0.000 1.127 173 A CA -1.211 50.997 52.037 0.286 0.000 0.810 173 A CB 0.059 19.213 19.000 0.257 0.000 1.066 173 A HN 0.703 nan 8.150 nan 0.000 0.492 174 P HA 0.069 nan 4.420 nan 0.000 0.264 174 P C 0.090 177.182 177.300 -0.346 0.000 1.259 174 P CA 0.289 63.300 63.100 -0.149 0.000 0.841 174 P CB 0.343 31.953 31.700 -0.152 0.000 1.232 175 N N 0.461 119.016 118.700 -0.241 0.000 2.449 175 N HA -0.025 4.998 4.740 0.470 0.000 0.191 175 N C 1.479 176.905 175.510 -0.139 0.000 1.161 175 N CA 0.095 52.966 53.050 -0.298 0.000 0.863 175 N CB -0.713 37.482 38.487 -0.488 0.000 0.980 175 N HN 0.474 nan 8.380 nan 0.000 0.458 176 W N 0.883 122.162 121.300 -0.034 0.000 2.331 176 W HA -0.131 4.537 4.660 0.013 0.000 0.291 176 W C 0.936 177.503 176.519 0.080 0.000 1.214 176 W CA 0.199 57.582 57.345 0.064 0.000 1.228 176 W CB -0.781 28.682 29.460 0.005 0.000 1.135 176 W HN 0.053 nan 8.180 nan 0.000 0.537 177 R N 0.203 120.359 120.500 -0.573 0.000 2.189 177 R HA -0.025 4.597 4.340 0.470 0.000 0.223 177 R C 0.429 176.638 176.300 -0.150 0.000 1.092 177 R CA 0.444 56.227 56.100 -0.529 0.000 0.989 177 R CB -0.428 29.385 30.300 -0.811 0.000 0.876 177 R HN 0.011 nan 8.270 nan 0.000 0.457 178 L N 1.939 123.131 121.223 -0.051 0.000 2.312 178 L HA 0.281 4.903 4.340 0.470 0.000 0.281 178 L C -2.099 174.823 176.870 0.086 0.000 1.070 178 L CA -2.642 52.228 54.840 0.050 0.000 0.805 178 L CB 1.029 43.181 42.059 0.156 0.000 1.174 178 L HN -0.146 nan 8.230 nan 0.000 0.434 179 P HA -0.039 nan 4.420 nan 0.000 0.267 179 P C -0.891 176.281 177.300 -0.213 0.000 1.200 179 P CA 0.015 63.092 63.100 -0.038 0.000 0.772 179 P CB 0.112 31.801 31.700 -0.018 0.000 0.855 180 Y N 2.410 122.529 120.300 -0.302 0.000 2.597 180 Y HA 0.050 4.919 4.550 0.532 0.000 0.336 180 Y C -1.032 174.612 175.900 -0.427 0.000 1.216 180 Y CA -0.905 56.848 58.100 -0.579 0.000 1.463 180 Y CB -0.980 37.263 38.460 -0.362 0.000 1.303 180 Y HN 0.373 nan 8.280 nan 0.000 0.576 181 P HA -0.028 nan 4.420 nan 0.000 0.271 181 P C 0.081 177.339 177.300 -0.070 0.000 1.233 181 P CA -0.087 62.930 63.100 -0.138 0.000 0.789 181 P CB 0.836 32.480 31.700 -0.093 0.000 0.951 182 D N 0.352 120.722 120.400 -0.050 0.000 2.123 182 D HA -0.189 4.733 4.640 0.470 0.000 0.196 182 D C 1.672 177.936 176.300 -0.060 0.000 0.992 182 D CA 1.657 55.627 54.000 -0.050 0.000 0.833 182 D CB -0.236 40.541 40.800 -0.038 0.000 0.954 182 D HN 0.394 nan 8.370 nan 0.000 0.455 183 K N 1.029 121.401 120.400 -0.048 0.000 2.026 183 K HA -0.158 4.444 4.320 0.470 0.000 0.208 183 K C 1.857 178.406 176.600 -0.085 0.000 1.048 183 K CA 1.328 57.580 56.287 -0.057 0.000 0.929 183 K CB -0.095 32.387 32.500 -0.030 0.000 0.713 183 K HN -0.099 nan 8.250 nan 0.000 0.439 184 E N -0.044 120.124 120.200 -0.054 0.000 2.106 184 E HA -0.031 4.601 4.350 0.470 0.000 0.192 184 E C 1.846 178.327 176.600 -0.198 0.000 0.984 184 E CA 1.271 57.630 56.400 -0.069 0.000 0.806 184 E CB -0.328 29.422 29.700 0.084 0.000 0.750 184 E HN 0.438 nan 8.360 nan 0.000 0.458 185 A N 1.008 123.730 122.820 -0.164 0.000 1.902 185 A HA -0.121 4.481 4.320 0.470 0.000 0.217 185 A C 2.368 179.824 177.584 -0.213 0.000 1.181 185 A CA 1.890 53.796 52.037 -0.219 0.000 0.623 185 A CB -0.865 18.060 19.000 -0.126 0.000 0.818 185 A HN 0.292 nan 8.150 nan 0.000 0.443 186 A N -0.830 121.893 122.820 -0.161 0.000 1.933 186 A HA -0.208 4.394 4.320 0.470 0.000 0.218 186 A C 2.132 179.611 177.584 -0.174 0.000 1.175 186 A CA 1.660 53.608 52.037 -0.148 0.000 0.628 186 A CB -0.546 18.384 19.000 -0.116 0.000 0.814 186 A HN 0.661 nan 8.150 nan 0.000 0.444 187 Q N -0.489 119.175 119.800 -0.228 0.000 2.050 187 Q HA -0.099 4.523 4.340 0.470 0.000 0.202 187 Q C 2.117 178.050 176.000 -0.111 0.000 0.980 187 Q CA 1.459 57.081 55.803 -0.303 0.000 0.840 187 Q CB -0.327 28.148 28.738 -0.438 0.000 0.898 187 Q HN 0.679 nan 8.270 nan 0.000 0.424 188 L N 0.457 121.541 121.223 -0.233 0.000 2.042 188 L HA -0.259 4.363 4.340 0.470 0.000 0.210 188 L C 2.661 179.308 176.870 -0.371 0.000 1.076 188 L CA 1.317 55.946 54.840 -0.351 0.000 0.749 188 L CB -0.443 41.267 42.059 -0.582 0.000 0.893 188 L HN 0.354 nan 8.230 nan 0.000 0.432 189 Q N 0.078 119.704 119.800 -0.290 0.000 2.096 189 Q HA -0.294 4.328 4.340 0.470 0.000 0.204 189 Q C 2.155 178.048 176.000 -0.178 0.000 0.982 189 Q CA 2.082 57.739 55.803 -0.243 0.000 0.850 189 Q CB 0.004 28.633 28.738 -0.181 0.000 0.901 189 Q HN 0.485 nan 8.270 nan 0.000 0.422 190 E N -0.082 120.059 120.200 -0.098 0.000 2.072 190 E HA -0.185 4.447 4.350 0.470 0.000 0.191 190 E C 2.042 178.625 176.600 -0.028 0.000 0.985 190 E CA 0.786 57.171 56.400 -0.025 0.000 0.801 190 E CB -0.078 29.668 29.700 0.076 0.000 0.750 190 E HN 0.406 nan 8.360 nan 0.000 0.452 191 L N 0.425 121.641 121.223 -0.013 0.000 2.046 191 L HA -0.181 4.441 4.340 0.470 0.000 0.208 191 L C 2.554 179.376 176.870 -0.079 0.000 1.077 191 L CA 0.825 55.661 54.840 -0.006 0.000 0.747 191 L CB -0.376 41.759 42.059 0.127 0.000 0.896 191 L HN 0.132 nan 8.230 nan 0.000 0.432 192 V N 0.069 119.789 119.914 -0.323 0.000 2.343 192 V HA -0.288 4.114 4.120 0.470 0.000 0.247 192 V C 2.746 178.761 176.094 -0.133 0.000 1.051 192 V CA 1.801 63.910 62.300 -0.318 0.000 1.036 192 V CB -0.880 30.650 31.823 -0.489 0.000 0.654 192 V HN 0.483 nan 8.190 nan 0.000 0.451 193 A N -0.205 122.540 122.820 -0.126 0.000 1.877 193 A HA -0.147 4.455 4.320 0.470 0.000 0.216 193 A C 2.392 179.930 177.584 -0.077 0.000 1.186 193 A CA 2.032 54.016 52.037 -0.087 0.000 0.620 193 A CB -0.676 18.279 19.000 -0.076 0.000 0.822 193 A HN 0.330 nan 8.150 nan 0.000 0.443 194 V N -0.021 119.854 119.914 -0.065 0.000 2.343 194 V HA -0.250 4.152 4.120 0.470 0.000 0.247 194 V C 3.061 179.122 176.094 -0.056 0.000 1.051 194 V CA 1.871 64.130 62.300 -0.068 0.000 1.036 194 V CB -1.362 30.422 31.823 -0.065 0.000 0.654 194 V HN 0.628 nan 8.190 nan 0.000 0.451 195 A N 0.767 123.596 122.820 0.014 0.000 1.859 195 A HA -0.302 4.300 4.320 0.470 0.000 0.217 195 A C 2.081 179.663 177.584 -0.003 0.000 1.198 195 A CA 2.402 54.489 52.037 0.083 0.000 0.629 195 A CB -0.855 18.297 19.000 0.253 0.000 0.830 195 A HN 0.595 nan 8.150 nan 0.000 0.446 196 N N -0.038 118.642 118.700 -0.034 0.000 2.104 196 N HA -0.162 4.860 4.740 0.470 0.000 0.190 196 N C 1.585 176.920 175.510 -0.292 0.000 1.024 196 N CA 1.649 54.652 53.050 -0.078 0.000 0.853 196 N CB -0.524 37.943 38.487 -0.033 0.000 1.008 196 N HN 0.697 nan 8.380 nan 0.000 0.424 197 E N 0.253 120.222 120.200 -0.386 0.000 2.204 197 E HA -0.028 4.604 4.350 0.470 0.000 0.195 197 E C 0.647 176.838 176.600 -0.681 0.000 0.990 197 E CA 0.591 56.546 56.400 -0.742 0.000 0.821 197 E CB 0.002 29.497 29.700 -0.342 0.000 0.750 197 E HN 0.365 nan 8.360 nan 0.000 0.477 198 N N 0.555 119.030 118.700 -0.376 0.000 2.235 198 N HA -0.021 5.001 4.740 0.470 0.000 0.209 198 N C -0.589 174.734 175.510 -0.313 0.000 1.122 198 N CA 0.206 53.109 53.050 -0.245 0.000 0.845 198 N CB 0.834 39.309 38.487 -0.019 0.000 1.004 198 N HN 0.008 nan 8.380 nan 0.000 0.499 199 E N -0.110 119.851 120.200 -0.398 0.000 2.637 199 E HA -0.143 4.489 4.350 0.470 0.000 0.265 199 E C -0.790 175.835 176.600 0.042 0.000 1.073 199 E CA 0.394 56.655 56.400 -0.232 0.000 0.778 199 E CB -1.793 27.635 29.700 -0.453 0.000 1.362 199 E HN 0.068 nan 8.360 nan 0.000 0.413 200 V N 1.236 121.205 119.914 0.091 0.000 2.417 200 V HA 0.189 4.591 4.120 0.470 0.000 0.291 200 V C 0.405 176.622 176.094 0.205 0.000 1.024 200 V CA -0.755 61.672 62.300 0.212 0.000 0.861 200 V CB 1.851 33.846 31.823 0.285 0.000 0.985 200 V HN -0.044 nan 8.190 nan 0.000 0.436 201 D N 4.089 124.620 120.400 0.219 0.000 2.342 201 D HA 0.116 5.038 4.640 0.470 0.000 0.260 201 D C -0.272 176.162 176.300 0.223 0.000 1.278 201 D CA 0.258 54.375 54.000 0.195 0.000 0.910 201 D CB 0.503 41.406 40.800 0.172 0.000 1.079 201 D HN 0.443 nan 8.370 nan 0.000 0.496 202 F N 3.320 123.328 119.950 0.096 0.000 2.471 202 F HA 0.153 4.954 4.527 0.457 0.000 0.365 202 F C -0.220 175.551 175.800 -0.047 0.000 1.095 202 F CA -0.474 57.590 58.000 0.105 0.000 1.174 202 F CB 0.500 39.560 39.000 0.101 0.000 1.105 202 F HN -0.007 nan 8.300 nan 0.000 0.535 203 V N 7.253 127.034 119.914 -0.221 0.000 2.347 203 V HA 0.057 4.459 4.120 0.470 0.000 0.280 203 V C -0.773 175.142 176.094 -0.298 0.000 1.021 203 V CA -0.796 61.363 62.300 -0.235 0.000 0.847 203 V CB 0.805 32.480 31.823 -0.248 0.000 0.990 203 V HN 0.787 nan 8.190 nan 0.000 0.444 204 W N 5.447 126.572 121.300 -0.290 0.000 2.332 204 W HA 0.675 5.557 4.660 0.371 0.000 0.306 204 W C 0.252 176.681 176.519 -0.151 0.000 1.149 204 W CA -0.318 56.957 57.345 -0.116 0.000 1.271 204 W CB 0.938 30.416 29.460 0.029 0.000 1.243 204 W HN 0.685 nan 8.180 nan 0.000 0.459 205 A N 7.051 129.363 122.820 -0.847 0.000 2.295 205 A HA 0.745 5.347 4.320 0.470 0.000 0.318 205 A C -1.375 175.583 177.584 -1.043 0.000 1.134 205 A CA -0.740 50.729 52.037 -0.947 0.000 0.827 205 A CB 0.976 19.111 19.000 -1.443 0.000 1.136 205 A HN 0.748 nan 8.150 nan 0.000 0.493 206 I N 0.510 120.689 120.570 -0.652 0.000 2.608 206 I HA 0.366 4.818 4.170 0.470 0.000 0.295 206 I C -0.799 174.948 176.117 -0.616 0.000 1.049 206 I CA -0.459 60.513 61.300 -0.548 0.000 1.063 206 I CB 1.765 39.724 38.000 -0.069 0.000 1.248 206 I HN 0.823 nan 8.210 nan 0.000 0.424 207 H N 8.067 126.600 119.070 -0.895 0.000 2.448 207 H HA 0.392 5.201 4.556 0.423 0.000 0.237 207 H C -2.383 172.550 175.328 -0.658 0.000 1.391 207 H CA -1.670 53.959 56.048 -0.699 0.000 1.477 207 H CB 1.369 30.708 29.762 -0.704 0.000 1.520 207 H HN 0.395 nan 8.280 nan 0.000 0.502 208 P HA 0.105 nan 4.420 nan 0.000 0.257 208 P C 1.438 178.367 177.300 -0.619 0.000 1.241 208 P CA 0.463 62.776 63.100 -1.312 0.000 0.816 208 P CB 0.378 30.986 31.700 -1.819 0.000 1.150 209 G N 0.823 109.337 108.800 -0.477 0.000 2.422 209 G HA2 -0.245 3.997 3.960 0.470 0.000 0.218 209 G HA3 -0.245 3.997 3.960 0.470 0.000 0.218 209 G C 1.670 176.519 174.900 -0.085 0.000 1.140 209 G CA 0.444 45.467 45.100 -0.130 0.000 0.775 209 G HN 0.225 nan 8.290 nan 0.000 0.545 210 Q N 1.212 120.960 119.800 -0.088 0.000 2.170 210 Q HA -0.073 4.549 4.340 0.470 0.000 0.203 210 Q C 1.287 177.296 176.000 0.015 0.000 0.976 210 Q CA 1.855 57.660 55.803 0.003 0.000 0.858 210 Q CB 0.007 28.777 28.738 0.053 0.000 0.907 210 Q HN 0.625 nan 8.270 nan 0.000 0.433 211 D N -2.175 118.246 120.400 0.036 0.000 2.562 211 D HA 0.057 4.979 4.640 0.470 0.000 0.246 211 D C 0.105 176.425 176.300 0.033 0.000 1.347 211 D CA -0.403 53.623 54.000 0.043 0.000 0.800 211 D CB -0.824 40.024 40.800 0.080 0.000 1.111 211 D HN 0.315 nan 8.370 nan 0.000 0.508 212 I N 0.838 121.369 120.570 -0.065 0.000 2.692 212 I HA 0.082 4.534 4.170 0.470 0.000 0.284 212 I C -0.384 175.499 176.117 -0.390 0.000 1.159 212 I CA 0.053 61.237 61.300 -0.193 0.000 1.423 212 I CB 0.469 38.152 38.000 -0.528 0.000 1.380 212 I HN -0.258 nan 8.210 nan 0.000 0.580 213 K N 6.094 126.327 120.400 -0.279 0.000 2.138 213 K HA 0.260 4.862 4.320 0.470 0.000 0.263 213 K C -1.326 175.107 176.600 -0.279 0.000 0.965 213 K CA -0.012 56.122 56.287 -0.256 0.000 0.868 213 K CB 0.935 33.386 32.500 -0.082 0.000 1.083 213 K HN 0.478 nan 8.250 nan 0.000 0.443 214 W N 3.913 125.223 121.300 0.017 0.000 1.694 214 W HA 0.121 5.074 4.660 0.488 0.000 0.425 214 W C 0.102 176.606 176.519 -0.024 0.000 0.615 214 W CA -0.571 56.768 57.345 -0.010 0.000 2.237 214 W CB -0.339 29.108 29.460 -0.022 0.000 1.478 214 W HN 0.549 nan 8.180 nan 0.000 0.427 215 N N -0.976 117.800 118.700 0.127 0.000 2.629 215 N HA 0.275 5.297 4.740 0.470 0.000 0.279 215 N C 0.667 176.191 175.510 0.023 0.000 1.344 215 N CA -1.051 52.037 53.050 0.063 0.000 0.789 215 N CB 0.942 39.451 38.487 0.036 0.000 1.508 215 N HN -0.028 nan 8.380 nan 0.000 0.516 216 K N -0.184 120.215 120.400 -0.001 0.000 2.097 216 K HA -0.161 4.441 4.320 0.470 0.000 0.206 216 K C 1.370 177.964 176.600 -0.011 0.000 1.049 216 K CA 1.388 57.662 56.287 -0.023 0.000 0.933 216 K CB -0.072 32.418 32.500 -0.017 0.000 0.717 216 K HN 0.709 nan 8.250 nan 0.000 0.442 217 E N 0.387 120.585 120.200 -0.004 0.000 2.070 217 E HA -0.244 4.388 4.350 0.470 0.000 0.197 217 E C 1.310 177.913 176.600 0.005 0.000 1.004 217 E CA 1.921 58.316 56.400 -0.008 0.000 0.805 217 E CB 0.031 29.720 29.700 -0.018 0.000 0.744 217 E HN 0.285 nan 8.360 nan 0.000 0.451 218 D N -0.587 119.830 120.400 0.029 0.000 2.162 218 D HA -0.082 4.841 4.640 0.470 0.000 0.203 218 D C 1.960 178.338 176.300 0.131 0.000 0.967 218 D CA 0.562 54.631 54.000 0.114 0.000 0.840 218 D CB -0.174 40.707 40.800 0.135 0.000 0.972 218 D HN 0.123 nan 8.370 nan 0.000 0.482 219 R N 0.785 121.308 120.500 0.038 0.000 2.083 219 R HA -0.152 4.470 4.340 0.470 0.000 0.237 219 R C 1.242 177.540 176.300 -0.003 0.000 1.137 219 R CA 1.720 57.807 56.100 -0.022 0.000 0.951 219 R CB 0.006 30.226 30.300 -0.134 0.000 0.851 219 R HN 0.006 nan 8.270 nan 0.000 0.434 220 D N 0.380 120.785 120.400 0.008 0.000 2.117 220 D HA -0.137 4.785 4.640 0.470 0.000 0.197 220 D C 1.876 178.192 176.300 0.025 0.000 0.987 220 D CA 0.772 54.787 54.000 0.026 0.000 0.829 220 D CB -0.137 40.675 40.800 0.020 0.000 0.961 220 D HN 0.152 nan 8.370 nan 0.000 0.460 221 L N 0.640 121.888 121.223 0.042 0.000 2.046 221 L HA -0.089 4.533 4.340 0.470 0.000 0.208 221 L C 2.404 179.352 176.870 0.130 0.000 1.077 221 L CA 1.059 55.929 54.840 0.051 0.000 0.747 221 L CB -1.049 41.002 42.059 -0.013 0.000 0.896 221 L HN 0.090 nan 8.230 nan 0.000 0.432 222 L N -1.622 119.704 121.223 0.172 0.000 1.994 222 L HA -0.218 4.404 4.340 0.470 0.000 0.208 222 L C 2.338 179.046 176.870 -0.271 0.000 1.071 222 L CA 1.076 55.913 54.840 -0.005 0.000 0.745 222 L CB -0.191 41.746 42.059 -0.204 0.000 0.892 222 L HN 0.160 nan 8.230 nan 0.000 0.431 223 L N -0.228 120.864 121.223 -0.217 0.000 2.083 223 L HA -0.176 4.446 4.340 0.470 0.000 0.209 223 L C 2.836 179.608 176.870 -0.163 0.000 1.083 223 L CA 1.919 56.598 54.840 -0.269 0.000 0.752 223 L CB -1.806 40.202 42.059 -0.085 0.000 0.899 223 L HN 0.396 nan 8.230 nan 0.000 0.433 224 A N -0.184 122.607 122.820 -0.048 0.000 1.933 224 A HA -0.250 4.352 4.320 0.470 0.000 0.218 224 A C 2.360 179.967 177.584 0.039 0.000 1.175 224 A CA 1.917 53.957 52.037 0.004 0.000 0.628 224 A CB -0.350 18.659 19.000 0.017 0.000 0.814 224 A HN 0.277 nan 8.150 nan 0.000 0.444 225 K N -0.702 119.741 120.400 0.072 0.000 2.025 225 K HA -0.074 4.528 4.320 0.470 0.000 0.207 225 K C 1.512 178.248 176.600 0.226 0.000 1.049 225 K CA 1.434 57.812 56.287 0.151 0.000 0.933 225 K CB -0.675 31.990 32.500 0.275 0.000 0.714 225 K HN 0.286 nan 8.250 nan 0.000 0.438 226 F N 1.600 121.504 119.950 -0.076 0.000 2.126 226 F HA -0.115 4.678 4.527 0.444 0.000 0.299 226 F C 2.332 178.076 175.800 -0.093 0.000 1.096 226 F CA 1.623 59.496 58.000 -0.212 0.000 1.255 226 F CB -1.134 37.333 39.000 -0.888 0.000 0.997 226 F HN 0.262 nan 8.300 nan 0.000 0.479 227 E N 0.690 120.935 120.200 0.075 0.000 2.085 227 E HA -0.192 4.440 4.350 0.470 0.000 0.194 227 E C 2.095 178.840 176.600 0.243 0.000 0.994 227 E CA 1.531 58.066 56.400 0.225 0.000 0.801 227 E CB -0.142 29.638 29.700 0.134 0.000 0.743 227 E HN 0.053 nan 8.360 nan 0.000 0.453 228 K N -0.294 120.194 120.400 0.145 0.000 2.063 228 K HA -0.117 4.485 4.320 0.470 0.000 0.208 228 K C 1.999 178.639 176.600 0.067 0.000 1.048 228 K CA 1.416 57.757 56.287 0.089 0.000 0.928 228 K CB -0.311 32.214 32.500 0.041 0.000 0.713 228 K HN 0.312 nan 8.250 nan 0.000 0.442 229 M N -0.454 119.187 119.600 0.067 0.000 2.175 229 M HA -0.132 4.630 4.480 0.470 0.000 0.264 229 M C 2.185 178.577 176.300 0.153 0.000 1.063 229 M CA 1.248 56.533 55.300 -0.024 0.000 1.119 229 M CB -1.237 31.291 32.600 -0.120 0.000 1.377 229 M HN 0.097 nan 8.290 nan 0.000 0.415 230 Y N 1.763 122.234 120.300 0.284 0.000 2.165 230 Y HA -0.286 4.542 4.550 0.465 0.000 0.286 230 Y C 2.395 178.360 175.900 0.108 0.000 1.155 230 Y CA 2.009 60.287 58.100 0.297 0.000 1.164 230 Y CB -0.261 38.440 38.460 0.403 0.000 0.978 230 Y HN 0.337 nan 8.280 nan 0.000 0.513 231 Q N -0.164 119.770 119.800 0.224 0.000 2.234 231 Q HA -0.167 4.455 4.340 0.470 0.000 0.206 231 Q C 1.879 177.848 176.000 -0.052 0.000 0.980 231 Q CA 1.601 57.450 55.803 0.078 0.000 0.869 231 Q CB -0.186 28.610 28.738 0.096 0.000 0.912 231 Q HN 0.536 nan 8.270 nan 0.000 0.436 232 L N -1.331 119.834 121.223 -0.097 0.000 2.599 232 L HA 0.137 4.759 4.340 0.470 0.000 0.230 232 L C 1.166 177.897 176.870 -0.232 0.000 1.141 232 L CA 0.493 55.226 54.840 -0.178 0.000 0.877 232 L CB 0.107 42.021 42.059 -0.242 0.000 1.009 232 L HN 0.423 nan 8.230 nan 0.000 0.447 233 G N -0.582 108.071 108.800 -0.246 0.000 2.184 233 G HA2 -0.218 4.024 3.960 0.470 0.000 0.206 233 G HA3 -0.218 4.024 3.960 0.470 0.000 0.206 233 G C 0.206 174.934 174.900 -0.287 0.000 0.995 233 G CA -0.239 44.692 45.100 -0.281 0.000 0.651 233 G HN 0.027 nan 8.290 nan 0.000 0.511 234 V N 1.933 121.692 119.914 -0.257 0.000 2.585 234 V HA 0.376 4.778 4.120 0.470 0.000 0.296 234 V C 1.336 177.334 176.094 -0.159 0.000 1.035 234 V CA 0.281 62.436 62.300 -0.242 0.000 1.084 234 V CB 1.277 32.929 31.823 -0.286 0.000 0.953 234 V HN 0.335 nan 8.190 nan 0.000 0.483 235 R N 2.052 122.457 120.500 -0.158 0.000 2.509 235 R HA 0.319 4.941 4.340 0.470 0.000 0.297 235 R C -0.144 176.175 176.300 0.032 0.000 0.951 235 R CA -0.022 56.102 56.100 0.040 0.000 1.103 235 R CB 1.047 31.367 30.300 0.033 0.000 1.283 235 R HN 0.613 nan 8.270 nan 0.000 0.534 236 S N 0.412 115.943 115.700 -0.282 0.000 2.541 236 S HA 0.700 5.452 4.470 0.470 0.000 0.280 236 S C -1.123 173.117 174.600 -0.600 0.000 1.112 236 S CA -0.450 57.643 58.200 -0.178 0.000 0.925 236 S CB 1.720 64.874 63.200 -0.076 0.000 1.067 236 S HN 0.014 nan 8.310 nan 0.000 0.479 237 F N 0.975 120.911 119.950 -0.025 0.000 2.588 237 F HA 0.823 5.622 4.527 0.454 0.000 0.314 237 F C 0.164 175.899 175.800 -0.108 0.000 1.069 237 F CA -0.690 57.220 58.000 -0.151 0.000 0.931 237 F CB 1.911 40.696 39.000 -0.359 0.000 1.260 237 F HN 0.688 nan 8.300 nan 0.000 0.465 238 A N 1.177 123.995 122.820 -0.003 0.000 2.475 238 A HA 0.867 5.469 4.320 0.470 0.000 0.301 238 A C -1.901 175.655 177.584 -0.047 0.000 1.059 238 A CA -0.762 51.243 52.037 -0.053 0.000 0.710 238 A CB 1.644 20.494 19.000 -0.251 0.000 1.288 238 A HN 0.506 nan 8.150 nan 0.000 0.408 239 V N 2.142 122.078 119.914 0.038 0.000 2.409 239 V HA 0.524 4.926 4.120 0.470 0.000 0.291 239 V C -1.285 174.775 176.094 -0.057 0.000 1.020 239 V CA -0.428 61.801 62.300 -0.118 0.000 0.848 239 V CB 0.970 32.731 31.823 -0.103 0.000 0.990 239 V HN 0.662 nan 8.190 nan 0.000 0.430 240 F N 4.461 124.198 119.950 -0.356 0.000 2.427 240 F HA 0.598 5.414 4.527 0.482 0.000 0.346 240 F C 0.149 175.666 175.800 -0.472 0.000 1.120 240 F CA -1.693 56.188 58.000 -0.199 0.000 1.033 240 F CB 1.403 40.448 39.000 0.076 0.000 1.126 240 F HN 0.390 nan 8.300 nan 0.000 0.462 241 F N 1.235 121.272 119.950 0.145 0.000 2.855 241 F HA 0.161 4.990 4.527 0.502 0.000 0.317 241 F C 0.327 176.160 175.800 0.055 0.000 1.169 241 F CA -0.922 57.094 58.000 0.027 0.000 1.299 241 F CB -0.078 39.000 39.000 0.130 0.000 0.962 241 F HN 0.253 nan 8.300 nan 0.000 0.506 242 D N -1.230 119.272 120.400 0.170 0.000 2.210 242 D HA 0.139 5.061 4.640 0.470 0.000 0.249 242 D C 0.026 176.515 176.300 0.315 0.000 1.062 242 D CA -0.250 53.836 54.000 0.144 0.000 0.891 242 D CB 1.247 41.759 40.800 -0.481 0.000 1.186 242 D HN 0.007 nan 8.370 nan 0.000 0.432 243 D N -0.139 120.527 120.400 0.444 0.000 2.746 243 D HA -0.152 4.770 4.640 0.470 0.000 0.236 243 D C -0.050 176.436 176.300 0.309 0.000 1.129 243 D CA 0.707 54.970 54.000 0.439 0.000 0.691 243 D CB -1.569 39.483 40.800 0.420 0.000 1.077 243 D HN 0.678 nan 8.370 nan 0.000 0.432 244 I N -3.490 117.215 120.570 0.225 0.000 3.002 244 I HA 0.775 5.227 4.170 0.470 0.000 0.310 244 I C 0.010 176.179 176.117 0.087 0.000 1.087 244 I CA -0.843 60.538 61.300 0.134 0.000 1.017 244 I CB 2.581 40.627 38.000 0.077 0.000 1.226 244 I HN -0.031 nan 8.210 nan 0.000 0.443 245 S N 1.810 117.545 115.700 0.058 0.000 2.599 245 S HA 1.011 5.763 4.470 0.470 0.000 0.287 245 S C -0.085 174.539 174.600 0.039 0.000 1.105 245 S CA -0.094 58.123 58.200 0.029 0.000 0.899 245 S CB 1.410 64.612 63.200 0.004 0.000 1.100 245 S HN 2.207 nan 8.310 nan 0.000 0.482 246 G N 1.405 110.227 108.800 0.036 0.000 2.451 246 G HA2 -0.110 4.132 3.960 0.470 0.000 0.208 246 G HA3 -0.110 4.132 3.960 0.470 0.000 0.208 246 G C 0.113 175.065 174.900 0.087 0.000 1.248 246 G CA 0.143 45.272 45.100 0.047 0.000 0.989 246 G HN 0.662 nan 8.290 nan 0.000 0.559 247 E N 0.857 121.120 120.200 0.106 0.000 2.274 247 E HA 0.000 4.633 4.350 0.470 0.000 0.194 247 E C 2.588 179.419 176.600 0.385 0.000 0.996 247 E CA 1.535 58.062 56.400 0.212 0.000 0.840 247 E CB -0.759 29.067 29.700 0.211 0.000 0.772 247 E HN 0.819 nan 8.360 nan 0.000 0.491 248 G N 0.633 109.566 108.800 0.221 0.000 2.559 248 G HA2 -0.209 4.033 3.960 0.470 0.000 0.216 248 G HA3 -0.209 4.033 3.960 0.470 0.000 0.216 248 G C 1.554 176.643 174.900 0.315 0.000 1.126 248 G CA 1.366 46.638 45.100 0.287 0.000 0.778 248 G HN 0.376 nan 8.290 nan 0.000 0.543 249 T N -1.775 112.907 114.554 0.213 0.000 3.148 249 T HA 0.058 4.690 4.350 0.470 0.000 0.253 249 T C 1.073 175.874 174.700 0.169 0.000 1.134 249 T CA -0.285 61.906 62.100 0.152 0.000 1.051 249 T CB -0.132 68.787 68.868 0.086 0.000 0.959 249 T HN 0.117 nan 8.240 nan 0.000 0.525 250 N N 3.609 122.383 118.700 0.124 0.000 2.429 250 N HA 0.072 5.094 4.740 0.470 0.000 0.271 250 N C -1.333 174.056 175.510 -0.201 0.000 1.272 250 N CA -1.873 51.156 53.050 -0.035 0.000 0.921 250 N CB 1.498 39.897 38.487 -0.146 0.000 1.128 250 N HN 0.150 nan 8.380 nan 0.000 0.481 251 P HA -0.162 nan 4.420 nan 0.000 0.219 251 P C 1.085 178.150 177.300 -0.393 0.000 1.150 251 P CA 1.047 63.892 63.100 -0.426 0.000 0.814 251 P CB 0.401 31.732 31.700 -0.615 0.000 0.787 252 Q N 0.281 119.880 119.800 -0.334 0.000 2.079 252 Q HA -0.131 4.491 4.340 0.470 0.000 0.200 252 Q C 2.050 177.806 176.000 -0.406 0.000 0.974 252 Q CA 1.280 56.899 55.803 -0.307 0.000 0.840 252 Q CB -0.108 28.482 28.738 -0.246 0.000 0.898 252 Q HN 0.060 nan 8.270 nan 0.000 0.430 253 K N 0.492 120.519 120.400 -0.623 0.000 2.097 253 K HA -0.128 4.474 4.320 0.470 0.000 0.205 253 K C 2.112 178.166 176.600 -0.909 0.000 1.050 253 K CA 1.152 56.827 56.287 -1.021 0.000 0.938 253 K CB -0.144 31.145 32.500 -2.018 0.000 0.718 253 K HN 0.384 nan 8.250 nan 0.000 0.442 254 Q N 0.198 119.566 119.800 -0.719 0.000 2.030 254 Q HA -0.128 4.494 4.340 0.470 0.000 0.204 254 Q C 2.156 178.051 176.000 -0.175 0.000 0.986 254 Q CA 1.770 57.307 55.803 -0.443 0.000 0.843 254 Q CB -0.253 28.092 28.738 -0.656 0.000 0.904 254 Q HN 0.327 nan 8.270 nan 0.000 0.420 255 A N 1.024 123.718 122.820 -0.210 0.000 1.933 255 A HA -0.235 4.367 4.320 0.470 0.000 0.218 255 A C 1.796 179.347 177.584 -0.055 0.000 1.175 255 A CA 1.558 53.533 52.037 -0.104 0.000 0.628 255 A CB -0.383 18.534 19.000 -0.139 0.000 0.814 255 A HN 0.352 nan 8.150 nan 0.000 0.444 256 E N -0.866 119.266 120.200 -0.113 0.000 2.072 256 E HA -0.142 4.490 4.350 0.470 0.000 0.191 256 E C 1.954 178.574 176.600 0.034 0.000 0.985 256 E CA 1.074 57.439 56.400 -0.058 0.000 0.801 256 E CB -0.219 29.402 29.700 -0.132 0.000 0.750 256 E HN 0.531 nan 8.360 nan 0.000 0.452 257 L N 1.016 122.264 121.223 0.041 0.000 1.994 257 L HA -0.183 4.439 4.340 0.470 0.000 0.208 257 L C 2.035 179.033 176.870 0.212 0.000 1.071 257 L CA 1.528 56.468 54.840 0.167 0.000 0.745 257 L CB -0.384 41.861 42.059 0.309 0.000 0.892 257 L HN 0.139 nan 8.230 nan 0.000 0.431 258 L N 0.015 121.355 121.223 0.194 0.000 2.046 258 L HA -0.207 4.415 4.340 0.470 0.000 0.208 258 L C 2.336 179.308 176.870 0.171 0.000 1.077 258 L CA 1.588 56.548 54.840 0.200 0.000 0.747 258 L CB -1.655 40.521 42.059 0.196 0.000 0.896 258 L HN 0.444 nan 8.230 nan 0.000 0.432 259 N N -0.983 117.799 118.700 0.136 0.000 2.244 259 N HA -0.217 4.805 4.740 0.470 0.000 0.183 259 N C 1.758 177.352 175.510 0.140 0.000 1.016 259 N CA 0.883 54.002 53.050 0.114 0.000 0.866 259 N CB -0.366 38.167 38.487 0.077 0.000 0.980 259 N HN 0.372 nan 8.380 nan 0.000 0.430 260 Y N 1.389 121.721 120.300 0.053 0.000 2.163 260 Y HA 0.001 4.830 4.550 0.466 0.000 0.288 260 Y C 2.115 178.060 175.900 0.075 0.000 1.136 260 Y CA 1.181 59.312 58.100 0.051 0.000 1.147 260 Y CB -0.313 38.170 38.460 0.039 0.000 0.987 260 Y HN -0.080 nan 8.280 nan 0.000 0.509 261 I N 0.368 121.062 120.570 0.206 0.000 2.194 261 I HA -0.336 4.116 4.170 0.470 0.000 0.246 261 I C 2.194 178.405 176.117 0.157 0.000 1.093 261 I CA 1.952 63.348 61.300 0.160 0.000 1.355 261 I CB -0.477 37.657 38.000 0.224 0.000 1.046 261 I HN 0.280 nan 8.210 nan 0.000 0.413 262 D N 0.767 121.248 120.400 0.135 0.000 2.097 262 D HA -0.195 4.727 4.640 0.470 0.000 0.195 262 D C 2.098 178.423 176.300 0.040 0.000 0.989 262 D CA 1.612 55.677 54.000 0.109 0.000 0.827 262 D CB 0.057 40.917 40.800 0.100 0.000 0.966 262 D HN 0.347 nan 8.370 nan 0.000 0.456 263 E N -0.898 119.296 120.200 -0.010 0.000 2.112 263 E HA -0.057 4.575 4.350 0.470 0.000 0.190 263 E C 1.630 178.162 176.600 -0.114 0.000 0.979 263 E CA 0.669 57.038 56.400 -0.052 0.000 0.814 263 E CB 0.198 29.873 29.700 -0.042 0.000 0.762 263 E HN -0.002 nan 8.360 nan 0.000 0.460 264 K N -0.913 119.349 120.400 -0.230 0.000 2.393 264 K HA 0.122 4.724 4.320 0.470 0.000 0.193 264 K C 0.553 177.116 176.600 -0.061 0.000 1.026 264 K CA 0.274 56.404 56.287 -0.262 0.000 1.064 264 K CB 0.305 32.400 32.500 -0.675 0.000 0.833 264 K HN 0.079 nan 8.250 nan 0.000 0.521 265 F N -1.405 118.437 119.950 -0.179 0.000 1.901 265 F HA 0.291 5.108 4.527 0.483 0.000 0.239 265 F C 1.604 177.342 175.800 -0.103 0.000 1.133 265 F CA 0.452 58.363 58.000 -0.149 0.000 1.271 265 F CB -0.378 38.546 39.000 -0.126 0.000 1.652 265 F HN -0.165 nan 8.300 nan 0.000 0.543 266 A N 0.257 123.084 122.820 0.013 0.000 1.933 266 A HA -0.127 4.475 4.320 0.470 0.000 0.218 266 A C 1.645 179.192 177.584 -0.062 0.000 1.175 266 A CA 1.701 53.710 52.037 -0.046 0.000 0.628 266 A CB -0.601 18.472 19.000 0.122 0.000 0.814 266 A HN 0.563 nan 8.150 nan 0.000 0.444 267 Q N -0.784 118.994 119.800 -0.037 0.000 2.360 267 Q HA 0.181 4.803 4.340 0.470 0.000 0.202 267 Q C 1.458 177.421 176.000 -0.062 0.000 0.915 267 Q CA 0.440 56.223 55.803 -0.032 0.000 0.943 267 Q CB 0.383 29.115 28.738 -0.010 0.000 1.064 267 Q HN 0.499 nan 8.270 nan 0.000 0.511 268 V N -0.263 119.584 119.914 -0.112 0.000 3.048 268 V HA 0.046 4.448 4.120 0.470 0.000 0.241 268 V C 0.795 176.793 176.094 -0.159 0.000 1.129 268 V CA 0.501 62.730 62.300 -0.118 0.000 1.128 268 V CB 0.382 32.136 31.823 -0.115 0.000 0.849 268 V HN 0.080 nan 8.190 nan 0.000 0.475 269 K N 1.536 121.778 120.400 -0.264 0.000 2.219 269 K HA 0.198 4.800 4.320 0.470 0.000 0.258 269 K C -1.380 175.159 176.600 -0.101 0.000 1.008 269 K CA -1.497 54.628 56.287 -0.271 0.000 0.928 269 K CB 0.309 32.508 32.500 -0.502 0.000 0.983 269 K HN 0.053 nan 8.250 nan 0.000 0.484 270 P HA -0.106 nan 4.420 nan 0.000 0.221 270 P C -0.072 177.252 177.300 0.040 0.000 1.150 270 P CA 1.326 64.436 63.100 0.018 0.000 0.800 270 P CB 0.281 32.007 31.700 0.044 0.000 0.787 271 D N -2.044 118.401 120.400 0.075 0.000 2.881 271 D HA 0.123 5.045 4.640 0.470 0.000 0.325 271 D C -0.004 176.367 176.300 0.118 0.000 1.621 271 D CA -0.440 53.612 54.000 0.088 0.000 0.785 271 D CB -1.049 39.800 40.800 0.082 0.000 1.233 271 D HN 0.125 nan 8.370 nan 0.000 0.447 272 I N 0.828 121.464 120.570 0.109 0.000 2.575 272 I HA 0.178 4.630 4.170 0.470 0.000 0.285 272 I C 0.892 177.088 176.117 0.131 0.000 1.085 272 I CA -0.094 61.294 61.300 0.148 0.000 1.403 272 I CB 0.858 38.924 38.000 0.110 0.000 1.409 272 I HN -0.030 nan 8.210 nan 0.000 0.557 273 N N 3.469 122.258 118.700 0.148 0.000 2.395 273 N HA 0.120 5.142 4.740 0.470 0.000 0.237 273 N C -0.513 175.075 175.510 0.129 0.000 1.063 273 N CA -0.462 52.670 53.050 0.137 0.000 1.187 273 N CB 0.088 38.654 38.487 0.131 0.000 1.551 273 N HN 0.555 nan 8.380 nan 0.000 0.621 274 Q N 0.737 120.584 119.800 0.078 0.000 2.259 274 Q HA 0.442 5.064 4.340 0.470 0.000 0.249 274 Q C -1.372 174.676 176.000 0.080 0.000 0.914 274 Q CA -0.340 55.467 55.803 0.006 0.000 0.904 274 Q CB 1.975 30.612 28.738 -0.169 0.000 1.213 274 Q HN 0.209 nan 8.270 nan 0.000 0.428 275 L N 2.781 124.053 121.223 0.082 0.000 2.372 275 L HA 0.512 5.134 4.340 0.470 0.000 0.274 275 L C -1.533 175.372 176.870 0.059 0.000 0.988 275 L CA -0.574 54.346 54.840 0.133 0.000 0.833 275 L CB 1.905 44.077 42.059 0.188 0.000 1.236 275 L HN 0.424 nan 8.230 nan 0.000 0.410 276 V N 5.478 125.412 119.914 0.033 0.000 2.876 276 V HA 0.690 5.092 4.120 0.470 0.000 0.312 276 V C -0.266 175.893 176.094 0.107 0.000 1.085 276 V CA -0.594 61.687 62.300 -0.033 0.000 0.945 276 V CB 1.960 33.636 31.823 -0.246 0.000 1.017 276 V HN 0.882 nan 8.190 nan 0.000 0.428 277 M N 3.280 122.971 119.600 0.152 0.000 2.464 277 M HA 0.757 5.520 4.480 0.470 0.000 0.308 277 M C -0.979 175.494 176.300 0.289 0.000 1.127 277 M CA -0.170 55.297 55.300 0.277 0.000 0.913 277 M CB 1.663 34.452 32.600 0.315 0.000 1.689 277 M HN 0.524 nan 8.290 nan 0.000 0.445 278 C N 5.195 124.706 119.300 0.351 0.000 2.273 278 C HA 0.820 5.563 4.460 0.470 0.000 0.328 278 C C -2.209 172.966 174.990 0.308 0.000 1.275 278 C CA -1.435 57.688 59.018 0.175 0.000 1.704 278 C CB 0.760 28.365 27.740 -0.225 0.000 2.326 278 C HN 0.778 nan 8.230 nan 0.000 0.517 279 P HA 0.209 nan 4.420 nan 0.000 0.274 279 P C 0.580 178.125 177.300 0.408 0.000 1.246 279 P CA 0.188 63.574 63.100 0.476 0.000 0.795 279 P CB 0.644 32.680 31.700 0.560 0.000 1.006 280 T N -0.607 114.145 114.554 0.331 0.000 2.812 280 T HA -0.078 4.554 4.350 0.470 0.000 0.264 280 T C 0.488 175.200 174.700 0.020 0.000 1.042 280 T CA 1.314 63.497 62.100 0.139 0.000 1.140 280 T CB -0.377 68.468 68.868 -0.039 0.000 0.870 280 T HN 0.506 nan 8.240 nan 0.000 0.445 281 E N 1.716 121.762 120.200 -0.256 0.000 1.814 281 E HA 0.107 4.739 4.350 0.470 0.000 0.264 281 E C -0.245 176.494 176.600 0.232 0.000 1.179 281 E CA -0.252 56.111 56.400 -0.062 0.000 0.972 281 E CB 0.130 29.772 29.700 -0.097 0.000 1.077 281 E HN 0.719 nan 8.360 nan 0.000 0.417 282 Y N 1.451 121.735 120.300 -0.026 0.000 2.467 282 Y HA 0.258 5.093 4.550 0.474 0.000 0.250 282 Y C -0.197 175.147 175.900 -0.927 0.000 1.155 282 Y CA -0.999 56.980 58.100 -0.202 0.000 1.249 282 Y CB -0.038 38.223 38.460 -0.331 0.000 1.146 282 Y HN 0.253 nan 8.280 nan 0.000 0.524 283 N N -1.630 116.404 118.700 -1.110 0.000 2.708 283 N HA 0.178 5.200 4.740 0.470 0.000 0.257 283 N C 0.003 175.090 175.510 -0.705 0.000 1.373 283 N CA -1.069 51.085 53.050 -1.493 0.000 0.843 283 N CB 1.441 39.309 38.487 -1.031 0.000 1.503 283 N HN -0.046 nan 8.380 nan 0.000 0.504 284 K N -0.063 120.082 120.400 -0.425 0.000 2.063 284 K HA -0.173 4.429 4.320 0.470 0.000 0.208 284 K C 1.487 177.985 176.600 -0.170 0.000 1.048 284 K CA 2.107 58.275 56.287 -0.199 0.000 0.928 284 K CB -0.291 31.956 32.500 -0.422 0.000 0.713 284 K HN 0.675 nan 8.250 nan 0.000 0.442 285 S N -0.866 114.736 115.700 -0.162 0.000 2.447 285 S HA -0.130 4.622 4.470 0.470 0.000 0.233 285 S C 1.278 175.953 174.600 0.125 0.000 1.006 285 S CA 0.554 58.738 58.200 -0.027 0.000 0.957 285 S CB -0.315 62.881 63.200 -0.006 0.000 0.773 285 S HN 0.447 nan 8.310 nan 0.000 0.507 286 W N 2.491 123.612 121.300 -0.298 0.000 3.278 286 W HA 0.534 5.473 4.660 0.464 0.000 0.308 286 W C 0.541 176.938 176.519 -0.203 0.000 1.253 286 W CA -1.250 55.910 57.345 -0.307 0.000 1.759 286 W CB -0.687 28.451 29.460 -0.537 0.000 1.093 286 W HN 0.152 nan 8.180 nan 0.000 0.648 287 S N 0.969 116.735 115.700 0.110 0.000 2.672 287 S HA 0.220 4.972 4.470 0.470 0.000 0.276 287 S C -0.104 174.580 174.600 0.139 0.000 1.207 287 S CA -0.501 57.812 58.200 0.190 0.000 1.002 287 S CB 1.123 64.596 63.200 0.454 0.000 0.998 287 S HN 0.004 nan 8.310 nan 0.000 0.542 288 N N 1.275 120.072 118.700 0.163 0.000 2.564 288 N HA 0.370 5.392 4.740 0.470 0.000 0.248 288 N C -2.400 173.230 175.510 0.200 0.000 0.986 288 N CA -2.246 50.883 53.050 0.130 0.000 0.921 288 N CB 1.338 39.870 38.487 0.075 0.000 1.136 288 N HN 0.086 nan 8.380 nan 0.000 0.509 289 P HA 0.034 nan 4.420 nan 0.000 0.225 289 P C -0.108 177.287 177.300 0.159 0.000 1.148 289 P CA 1.159 64.438 63.100 0.299 0.000 0.779 289 P CB 0.301 32.206 31.700 0.342 0.000 0.780 290 N N -1.454 117.314 118.700 0.114 0.000 2.236 290 N HA 0.147 5.169 4.740 0.470 0.000 0.196 290 N C 0.919 176.464 175.510 0.058 0.000 1.114 290 N CA -0.199 52.893 53.050 0.070 0.000 0.859 290 N CB 0.309 38.829 38.487 0.055 0.000 0.982 290 N HN 0.079 nan 8.380 nan 0.000 0.493 291 G N -0.184 108.663 108.800 0.078 0.000 2.511 291 G HA2 0.177 4.419 3.960 0.470 0.000 0.316 291 G HA3 0.177 4.419 3.960 0.470 0.000 0.316 291 G C 0.000 174.946 174.900 0.077 0.000 1.210 291 G CA -0.584 44.561 45.100 0.075 0.000 0.969 291 G HN 0.160 nan 8.290 nan 0.000 0.492 292 N N -1.239 117.503 118.700 0.070 0.000 2.230 292 N HA 0.060 5.082 4.740 0.470 0.000 0.202 292 N C 1.017 176.552 175.510 0.042 0.000 1.119 292 N CA -0.334 52.736 53.050 0.034 0.000 0.851 292 N CB 0.331 38.815 38.487 -0.004 0.000 0.990 292 N HN 0.577 nan 8.380 nan 0.000 0.497 293 Y N 1.552 121.852 120.300 0.000 0.000 2.070 293 Y HA -0.196 4.634 4.550 0.466 0.000 0.280 293 Y C 1.686 177.589 175.900 0.004 0.000 1.148 293 Y CA 1.653 59.756 58.100 0.004 0.000 1.125 293 Y CB -0.106 38.376 38.460 0.037 0.000 0.975 293 Y HN 0.022 nan 8.280 nan 0.000 0.492 294 L N -0.595 120.751 121.223 0.206 0.000 2.109 294 L HA -0.166 4.456 4.340 0.470 0.000 0.207 294 L C 2.534 179.362 176.870 -0.069 0.000 1.086 294 L CA 1.688 56.588 54.840 0.099 0.000 0.760 294 L CB -0.913 41.234 42.059 0.148 0.000 0.910 294 L HN 0.403 nan 8.230 nan 0.000 0.437 295 T N -4.846 109.661 114.554 -0.077 0.000 2.915 295 T HA -0.132 4.500 4.350 0.470 0.000 0.269 295 T C 1.785 176.416 174.700 -0.114 0.000 1.071 295 T CA 1.490 63.527 62.100 -0.104 0.000 1.132 295 T CB -0.518 68.294 68.868 -0.093 0.000 0.878 295 T HN 0.159 nan 8.240 nan 0.000 0.479 296 T N 2.363 116.832 114.554 -0.141 0.000 2.737 296 T HA 0.147 4.779 4.350 0.470 0.000 0.265 296 T C 1.903 176.488 174.700 -0.192 0.000 1.038 296 T CA 1.010 63.009 62.100 -0.169 0.000 1.144 296 T CB -0.467 68.278 68.868 -0.205 0.000 0.866 296 T HN 0.277 nan 8.240 nan 0.000 0.434 297 L N 0.653 121.722 121.223 -0.256 0.000 2.012 297 L HA -0.066 4.556 4.340 0.470 0.000 0.210 297 L C 3.046 179.851 176.870 -0.108 0.000 1.073 297 L CA 1.609 56.329 54.840 -0.200 0.000 0.748 297 L CB -1.191 40.740 42.059 -0.213 0.000 0.891 297 L HN 0.375 nan 8.230 nan 0.000 0.431 298 G N -0.455 108.286 108.800 -0.099 0.000 2.442 298 G HA2 -0.256 3.986 3.960 0.470 0.000 0.219 298 G HA3 -0.256 3.986 3.960 0.470 0.000 0.219 298 G C 1.161 176.023 174.900 -0.064 0.000 1.141 298 G CA 0.996 46.052 45.100 -0.074 0.000 0.763 298 G HN 0.334 nan 8.290 nan 0.000 0.554 299 D N 0.068 120.423 120.400 -0.075 0.000 2.183 299 D HA 0.020 4.942 4.640 0.470 0.000 0.205 299 D C 2.419 178.686 176.300 -0.055 0.000 0.962 299 D CA 0.676 54.639 54.000 -0.062 0.000 0.849 299 D CB 0.059 40.819 40.800 -0.068 0.000 0.978 299 D HN 0.201 nan 8.370 nan 0.000 0.488 300 K N 0.197 120.556 120.400 -0.069 0.000 2.242 300 K HA 0.148 4.750 4.320 0.470 0.000 0.200 300 K C 1.029 177.605 176.600 -0.040 0.000 1.050 300 K CA -0.117 56.133 56.287 -0.062 0.000 0.981 300 K CB 0.370 32.815 32.500 -0.092 0.000 0.795 300 K HN 0.146 nan 8.250 nan 0.000 0.477 301 L N 3.521 124.722 121.223 -0.036 0.000 2.462 301 L HA -0.003 4.619 4.340 0.470 0.000 0.272 301 L C 0.080 176.959 176.870 0.015 0.000 1.166 301 L CA -0.265 54.574 54.840 -0.001 0.000 0.880 301 L CB 0.052 42.118 42.059 0.013 0.000 1.142 301 L HN 0.095 nan 8.230 nan 0.000 0.473 302 N N 6.137 124.856 118.700 0.031 0.000 2.293 302 N HA -0.047 4.975 4.740 0.470 0.000 0.253 302 N C -1.407 174.130 175.510 0.046 0.000 1.248 302 N CA -0.999 52.073 53.050 0.037 0.000 0.845 302 N CB 0.332 38.849 38.487 0.049 0.000 1.073 302 N HN 0.390 nan 8.380 nan 0.000 0.464 303 P HA -0.116 nan 4.420 nan 0.000 0.225 303 P C 0.757 178.099 177.300 0.070 0.000 1.148 303 P CA 1.092 64.220 63.100 0.047 0.000 0.779 303 P CB 0.163 31.885 31.700 0.037 0.000 0.780 304 S N -1.236 114.510 115.700 0.076 0.000 2.527 304 S HA 0.046 4.798 4.470 0.470 0.000 0.222 304 S C 0.962 175.628 174.600 0.110 0.000 0.985 304 S CA -0.176 58.082 58.200 0.097 0.000 0.921 304 S CB -0.975 62.280 63.200 0.092 0.000 0.772 304 S HN 0.043 nan 8.310 nan 0.000 0.529 305 I N 2.989 123.619 120.570 0.100 0.000 2.416 305 I HA 0.193 4.645 4.170 0.470 0.000 0.288 305 I C 0.138 176.320 176.117 0.108 0.000 1.051 305 I CA -0.505 60.857 61.300 0.105 0.000 1.375 305 I CB 0.740 38.804 38.000 0.108 0.000 1.407 305 I HN 0.147 nan 8.210 nan 0.000 0.516 306 Q N 6.457 126.314 119.800 0.094 0.000 2.299 306 Q HA 0.532 5.155 4.340 0.470 0.000 0.246 306 Q C -0.529 175.530 176.000 0.099 0.000 0.935 306 Q CA -0.218 55.651 55.803 0.111 0.000 0.887 306 Q CB 2.174 30.933 28.738 0.036 0.000 1.223 306 Q HN 0.535 nan 8.270 nan 0.000 0.439 307 I N 2.494 123.159 120.570 0.158 0.000 2.436 307 I HA 0.315 4.767 4.170 0.470 0.000 0.289 307 I C -0.032 176.241 176.117 0.259 0.000 1.010 307 I CA -0.448 60.963 61.300 0.185 0.000 1.098 307 I CB 1.381 39.480 38.000 0.164 0.000 1.266 307 I HN 0.355 nan 8.210 nan 0.000 0.434 308 M N 5.270 125.030 119.600 0.267 0.000 2.283 308 M HA 0.405 5.167 4.480 0.470 0.000 0.314 308 M C -0.873 175.704 176.300 0.461 0.000 1.153 308 M CA -0.115 55.391 55.300 0.343 0.000 1.084 308 M CB 1.867 34.627 32.600 0.267 0.000 1.468 308 M HN 0.564 nan 8.290 nan 0.000 0.474 309 W N 0.691 122.087 121.300 0.160 0.000 3.800 309 W HA 0.170 5.111 4.660 0.468 0.000 0.299 309 W C -0.463 176.111 176.519 0.092 0.000 1.231 309 W CA -0.547 56.874 57.345 0.128 0.000 1.232 309 W CB 1.734 31.292 29.460 0.164 0.000 1.291 309 W HN 0.820 nan 8.180 nan 0.000 0.514 310 T N 1.172 115.476 114.554 -0.416 0.000 3.069 310 T HA 0.488 5.120 4.350 0.470 0.000 0.252 310 T C 0.791 175.271 174.700 -0.366 0.000 1.053 310 T CA 1.059 62.957 62.100 -0.336 0.000 0.964 310 T CB 0.760 69.370 68.868 -0.430 0.000 1.005 310 T HN 1.261 nan 8.240 nan 0.000 0.532 311 G N 1.305 109.682 108.800 -0.706 0.000 2.408 311 G HA2 -0.147 4.095 3.960 0.470 0.000 0.204 311 G HA3 -0.147 4.095 3.960 0.470 0.000 0.204 311 G C -0.350 174.354 174.900 -0.327 0.000 1.186 311 G CA 0.090 45.043 45.100 -0.244 0.000 1.139 311 G HN 0.186 nan 8.290 nan 0.000 0.563 312 D N 1.136 121.460 120.400 -0.126 0.000 2.289 312 D HA 0.146 5.068 4.640 0.470 0.000 0.207 312 D C 1.510 177.667 176.300 -0.238 0.000 0.966 312 D CA 1.049 54.961 54.000 -0.145 0.000 0.868 312 D CB 0.281 41.039 40.800 -0.070 0.000 0.943 312 D HN 0.411 nan 8.370 nan 0.000 0.514 313 R N -0.859 119.474 120.500 -0.278 0.000 2.885 313 R HA 0.362 4.984 4.340 0.470 0.000 0.260 313 R C 1.193 177.185 176.300 -0.513 0.000 1.107 313 R CA -0.772 55.128 56.100 -0.333 0.000 0.978 313 R CB 1.237 31.423 30.300 -0.189 0.000 1.227 313 R HN -0.287 nan 8.270 nan 0.000 0.473 314 V N 1.086 120.610 119.914 -0.651 0.000 2.287 314 V HA -0.123 4.279 4.120 0.470 0.000 0.248 314 V C 1.026 176.715 176.094 -0.674 0.000 1.053 314 V CA 1.553 63.377 62.300 -0.793 0.000 1.027 314 V CB -0.192 31.021 31.823 -1.018 0.000 0.646 314 V HN 0.439 nan 8.190 nan 0.000 0.447 315 I N 1.330 121.508 120.570 -0.654 0.000 2.354 315 I HA 0.526 4.978 4.170 0.470 0.000 0.286 315 I C -0.098 175.777 176.117 -0.404 0.000 1.007 315 I CA 0.295 61.213 61.300 -0.637 0.000 1.167 315 I CB 0.544 38.085 38.000 -0.765 0.000 1.320 315 I HN 0.388 nan 8.210 nan 0.000 0.458 316 S N 4.380 119.923 115.700 -0.260 0.000 2.588 316 S HA 0.608 5.360 4.470 0.470 0.000 0.269 316 S C -1.270 173.498 174.600 0.280 0.000 1.157 316 S CA -0.992 57.236 58.200 0.046 0.000 0.824 316 S CB 2.658 65.859 63.200 0.002 0.000 1.126 316 S HN 0.382 nan 8.310 nan 0.000 0.464 317 D N 0.775 121.363 120.400 0.312 0.000 2.294 317 D HA 0.481 5.403 4.640 0.470 0.000 0.250 317 D C -0.225 176.155 176.300 0.133 0.000 1.058 317 D CA -0.379 53.778 54.000 0.260 0.000 0.950 317 D CB 0.728 41.622 40.800 0.157 0.000 1.158 317 D HN 0.482 nan 8.370 nan 0.000 0.453 318 I N 1.431 122.037 120.570 0.059 0.000 2.315 318 I HA 0.171 4.623 4.170 0.470 0.000 0.291 318 I C 0.903 177.079 176.117 0.099 0.000 1.006 318 I CA -0.449 60.923 61.300 0.120 0.000 1.265 318 I CB 0.347 38.454 38.000 0.179 0.000 1.387 318 I HN 0.285 nan 8.210 nan 0.000 0.475 319 T N 2.648 117.276 114.554 0.123 0.000 2.940 319 T HA 0.454 5.086 4.350 0.470 0.000 0.288 319 T C 1.070 175.839 174.700 0.116 0.000 1.033 319 T CA -0.782 61.380 62.100 0.102 0.000 1.033 319 T CB 2.367 71.289 68.868 0.091 0.000 1.079 319 T HN 0.640 nan 8.240 nan 0.000 0.496 320 R N 0.362 120.918 120.500 0.095 0.000 2.083 320 R HA -0.139 4.483 4.340 0.470 0.000 0.237 320 R C 1.229 177.593 176.300 0.106 0.000 1.137 320 R CA 2.171 58.325 56.100 0.091 0.000 0.951 320 R CB -0.579 29.763 30.300 0.070 0.000 0.851 320 R HN 0.723 nan 8.270 nan 0.000 0.434 321 D N -0.642 119.822 120.400 0.106 0.000 2.144 321 D HA -0.088 4.834 4.640 0.470 0.000 0.199 321 D C 1.714 178.120 176.300 0.177 0.000 0.984 321 D CA 1.500 55.576 54.000 0.126 0.000 0.834 321 D CB -0.524 40.338 40.800 0.104 0.000 0.955 321 D HN 0.522 nan 8.370 nan 0.000 0.465 322 G N 0.697 109.602 108.800 0.174 0.000 2.404 322 G HA2 -0.213 4.029 3.960 0.470 0.000 0.215 322 G HA3 -0.213 4.029 3.960 0.470 0.000 0.215 322 G C 1.697 176.781 174.900 0.306 0.000 1.174 322 G CA 0.193 45.437 45.100 0.238 0.000 0.780 322 G HN 0.310 nan 8.290 nan 0.000 0.537 323 I N 0.615 121.324 120.570 0.232 0.000 2.439 323 I HA -0.099 4.353 4.170 0.470 0.000 0.251 323 I C 2.779 178.960 176.117 0.107 0.000 1.139 323 I CA 0.835 62.241 61.300 0.176 0.000 1.438 323 I CB 0.088 38.188 38.000 0.166 0.000 1.085 323 I HN 0.106 nan 8.210 nan 0.000 0.427 324 S N 0.238 116.013 115.700 0.126 0.000 2.370 324 S HA -0.284 4.468 4.470 0.470 0.000 0.226 324 S C 1.443 176.098 174.600 0.092 0.000 1.033 324 S CA 1.856 60.110 58.200 0.089 0.000 1.011 324 S CB -0.604 62.654 63.200 0.098 0.000 0.852 324 S HN 0.697 nan 8.310 nan 0.000 0.457 325 W N 1.675 122.966 121.300 -0.015 0.000 2.333 325 W HA -0.161 4.780 4.660 0.468 0.000 0.316 325 W C 2.025 178.465 176.519 -0.132 0.000 1.215 325 W CA 1.268 58.597 57.345 -0.027 0.000 1.278 325 W CB -0.463 29.022 29.460 0.043 0.000 1.154 325 W HN 0.246 nan 8.180 nan 0.000 0.486 326 I N 1.483 122.096 120.570 0.071 0.000 2.252 326 I HA -0.277 4.175 4.170 0.470 0.000 0.245 326 I C 1.865 177.767 176.117 -0.358 0.000 1.102 326 I CA 1.888 62.945 61.300 -0.406 0.000 1.385 326 I CB -0.946 36.333 38.000 -1.201 0.000 1.064 326 I HN -0.058 nan 8.210 nan 0.000 0.414 327 N N 0.751 119.325 118.700 -0.210 0.000 2.205 327 N HA -0.235 4.787 4.740 0.470 0.000 0.186 327 N C 1.830 177.250 175.510 -0.150 0.000 1.015 327 N CA 1.312 54.277 53.050 -0.141 0.000 0.862 327 N CB -0.373 38.077 38.487 -0.062 0.000 0.986 327 N HN 0.546 nan 8.380 nan 0.000 0.429 328 E N 0.328 120.417 120.200 -0.185 0.000 2.204 328 E HA -0.079 4.553 4.350 0.470 0.000 0.194 328 E C 1.572 178.031 176.600 -0.235 0.000 0.989 328 E CA 0.735 57.020 56.400 -0.192 0.000 0.824 328 E CB 0.218 29.788 29.700 -0.215 0.000 0.756 328 E HN 0.300 nan 8.360 nan 0.000 0.477 329 R N -0.143 120.167 120.500 -0.317 0.000 2.128 329 R HA 0.099 4.721 4.340 0.470 0.000 0.211 329 R C 2.449 178.628 176.300 -0.201 0.000 1.067 329 R CA 0.848 56.765 56.100 -0.305 0.000 1.010 329 R CB -0.000 30.028 30.300 -0.452 0.000 0.922 329 R HN 0.269 nan 8.270 nan 0.000 0.457 330 I N -1.550 118.908 120.570 -0.187 0.000 3.578 330 I HA 0.124 4.576 4.170 0.470 0.000 0.295 330 I C -0.366 175.705 176.117 -0.077 0.000 1.280 330 I CA 0.091 61.322 61.300 -0.114 0.000 1.347 330 I CB 0.292 38.238 38.000 -0.090 0.000 1.051 330 I HN -0.094 nan 8.210 nan 0.000 0.460 331 K N 2.454 122.802 120.400 -0.087 0.000 3.129 331 K HA -0.188 4.415 4.320 0.470 0.000 0.273 331 K C -0.345 176.239 176.600 -0.026 0.000 1.123 331 K CA 1.162 57.414 56.287 -0.057 0.000 0.800 331 K CB -1.834 30.635 32.500 -0.051 0.000 1.238 331 K HN 0.915 nan 8.250 nan 0.000 0.492 332 R N -2.834 117.654 120.500 -0.019 0.000 2.709 332 R HA 0.421 5.043 4.340 0.470 0.000 0.270 332 R C -3.390 172.925 176.300 0.025 0.000 1.038 332 R CA -1.796 54.315 56.100 0.017 0.000 0.872 332 R CB 0.959 31.285 30.300 0.044 0.000 1.259 332 R HN -0.287 nan 8.270 nan 0.000 0.473 333 P HA 0.140 nan 4.420 nan 0.000 0.271 333 P C -0.441 176.928 177.300 0.115 0.000 1.226 333 P CA -0.015 63.126 63.100 0.069 0.000 0.765 333 P CB 1.062 32.807 31.700 0.075 0.000 0.835 334 A N 4.029 126.909 122.820 0.100 0.000 2.520 334 A HA 0.045 4.647 4.320 0.470 0.000 0.235 334 A C -0.597 177.153 177.584 0.277 0.000 1.065 334 A CA 0.154 52.294 52.037 0.170 0.000 0.764 334 A CB -0.464 18.607 19.000 0.119 0.000 1.002 334 A HN 0.607 nan 8.150 nan 0.000 0.502 335 Y N 3.410 123.828 120.300 0.197 0.000 2.434 335 Y HA 0.385 5.220 4.550 0.475 0.000 0.341 335 Y C -0.114 175.912 175.900 0.210 0.000 0.965 335 Y CA -0.995 57.227 58.100 0.203 0.000 1.205 335 Y CB 0.478 39.048 38.460 0.183 0.000 1.121 335 Y HN 0.478 nan 8.280 nan 0.000 0.507 336 I N 6.480 127.196 120.570 0.244 0.000 2.471 336 I HA -0.107 4.345 4.170 0.470 0.000 0.286 336 I C -0.279 175.891 176.117 0.089 0.000 1.079 336 I CA -0.249 61.141 61.300 0.151 0.000 1.398 336 I CB 0.413 38.384 38.000 -0.049 0.000 1.403 336 I HN 0.717 nan 8.210 nan 0.000 0.530 337 W N 9.279 130.542 121.300 -0.061 0.000 2.282 337 W HA 0.199 5.131 4.660 0.455 0.000 0.322 337 W C -1.293 175.124 176.519 -0.170 0.000 1.011 337 W CA -1.590 55.666 57.345 -0.148 0.000 1.392 337 W CB 0.945 30.285 29.460 -0.201 0.000 1.215 337 W HN 0.546 nan 8.180 nan 0.000 0.394 338 W N 8.100 129.304 121.300 -0.160 0.000 2.332 338 W HA 0.273 5.215 4.660 0.470 0.000 0.306 338 W C 0.208 176.737 176.519 0.016 0.000 1.149 338 W CA -0.723 56.526 57.345 -0.160 0.000 1.271 338 W CB 0.569 29.823 29.460 -0.343 0.000 1.243 338 W HN 0.243 nan 8.180 nan 0.000 0.459 339 N N 6.788 125.294 118.700 -0.323 0.000 3.303 339 N HA 0.085 5.107 4.740 0.470 0.000 0.304 339 N C -1.597 173.544 175.510 -0.616 0.000 1.302 339 N CA 0.185 53.025 53.050 -0.351 0.000 1.213 339 N CB -0.541 37.753 38.487 -0.320 0.000 1.481 339 N HN 0.321 nan 8.380 nan 0.000 0.546 340 F N 0.899 120.254 119.950 -0.991 0.000 2.615 340 F HA 0.364 5.174 4.527 0.471 0.000 0.312 340 F C -2.244 173.220 175.800 -0.560 0.000 1.119 340 F CA -1.809 55.631 58.000 -0.933 0.000 0.979 340 F CB 2.387 40.448 39.000 -1.565 0.000 1.266 340 F HN -0.057 nan 8.300 nan 0.000 0.444 341 P HA 0.034 nan 4.420 nan 0.000 0.257 341 P C 0.250 177.151 177.300 -0.666 0.000 1.325 341 P CA 0.327 62.605 63.100 -1.369 0.000 0.850 341 P CB 0.320 31.370 31.700 -1.082 0.000 1.324 342 V N 1.040 120.708 119.914 -0.410 0.000 2.742 342 V HA -0.116 4.286 4.120 0.470 0.000 0.302 342 V C 1.042 176.975 176.094 -0.269 0.000 1.133 342 V CA 1.472 63.619 62.300 -0.256 0.000 1.284 342 V CB -0.178 31.591 31.823 -0.090 0.000 0.850 342 V HN 0.138 nan 8.190 nan 0.000 0.494 343 S N 3.159 118.682 115.700 -0.296 0.000 2.650 343 S HA 0.141 4.893 4.470 0.470 0.000 0.240 343 S C 0.988 175.417 174.600 -0.286 0.000 1.007 343 S CA 0.184 58.172 58.200 -0.353 0.000 0.984 343 S CB -0.004 63.050 63.200 -0.242 0.000 0.910 343 S HN 1.077 nan 8.310 nan 0.000 0.509 344 D N 0.899 121.225 120.400 -0.124 0.000 2.378 344 D HA -0.130 4.792 4.640 0.470 0.000 0.227 344 D C 0.998 177.355 176.300 0.094 0.000 1.012 344 D CA 0.517 54.533 54.000 0.026 0.000 0.905 344 D CB -0.428 40.467 40.800 0.158 0.000 0.895 344 D HN 0.704 nan 8.370 nan 0.000 0.532 345 Y N -0.851 119.470 120.300 0.036 0.000 2.481 345 Y HA 0.383 5.214 4.550 0.468 0.000 0.247 345 Y C 0.455 176.393 175.900 0.064 0.000 1.151 345 Y CA -0.586 57.539 58.100 0.041 0.000 1.238 345 Y CB 0.316 38.836 38.460 0.099 0.000 1.179 345 Y HN -0.049 nan 8.280 nan 0.000 0.524 346 V N -1.660 118.080 119.914 -0.290 0.000 2.637 346 V HA 0.477 4.879 4.120 0.470 0.000 0.296 346 V C 0.690 176.809 176.094 0.041 0.000 1.118 346 V CA -0.754 61.474 62.300 -0.119 0.000 1.230 346 V CB 0.295 31.935 31.823 -0.305 0.000 1.360 346 V HN 0.252 nan 8.190 nan 0.000 0.620 347 R N 1.342 121.905 120.500 0.104 0.000 2.237 347 R HA -0.059 4.563 4.340 0.470 0.000 0.219 347 R C 1.410 177.900 176.300 0.317 0.000 1.080 347 R CA 1.580 57.782 56.100 0.170 0.000 0.995 347 R CB 0.072 30.481 30.300 0.180 0.000 0.875 347 R HN 0.883 nan 8.270 nan 0.000 0.462 348 D N -0.964 119.625 120.400 0.315 0.000 2.349 348 D HA -0.063 4.859 4.640 0.470 0.000 0.224 348 D C 0.220 176.768 176.300 0.413 0.000 1.029 348 D CA 0.528 54.728 54.000 0.335 0.000 0.879 348 D CB -0.109 40.778 40.800 0.145 0.000 0.906 348 D HN 0.215 nan 8.370 nan 0.000 0.528 349 H N 0.023 119.266 119.070 0.290 0.000 2.492 349 H HA 0.426 5.263 4.556 0.469 0.000 0.345 349 H C -0.212 175.013 175.328 -0.172 0.000 1.136 349 H CA -0.853 55.279 56.048 0.139 0.000 1.202 349 H CB 2.259 32.044 29.762 0.038 0.000 1.524 349 H HN -0.089 nan 8.280 nan 0.000 0.506 350 L N 3.759 124.768 121.223 -0.356 0.000 2.289 350 L HA 0.299 4.921 4.340 0.470 0.000 0.285 350 L C -0.068 176.668 176.870 -0.224 0.000 1.049 350 L CA -0.582 53.961 54.840 -0.494 0.000 0.804 350 L CB 1.188 42.778 42.059 -0.781 0.000 1.195 350 L HN 0.345 nan 8.230 nan 0.000 0.428 351 L N 5.853 126.962 121.223 -0.189 0.000 2.360 351 L HA 0.326 4.948 4.340 0.470 0.000 0.265 351 L C 0.386 177.223 176.870 -0.055 0.000 1.066 351 L CA -0.077 54.706 54.840 -0.096 0.000 0.929 351 L CB 0.554 42.500 42.059 -0.189 0.000 1.306 351 L HN 0.667 nan 8.230 nan 0.000 0.434 352 L N 1.516 122.756 121.223 0.028 0.000 2.818 352 L HA 0.333 4.955 4.340 0.470 0.000 0.243 352 L C 1.249 178.342 176.870 0.371 0.000 1.185 352 L CA -0.201 54.712 54.840 0.121 0.000 0.988 352 L CB 0.331 42.397 42.059 0.011 0.000 1.292 352 L HN 0.556 nan 8.230 nan 0.000 0.519 353 G N 0.425 109.421 108.800 0.326 0.000 2.557 353 G HA2 0.445 4.687 3.960 0.470 0.000 0.292 353 G HA3 0.445 4.687 3.960 0.470 0.000 0.292 353 G C -2.575 172.418 174.900 0.154 0.000 1.237 353 G CA -1.033 44.177 45.100 0.183 0.000 0.978 353 G HN -0.134 nan 8.290 nan 0.000 0.498 354 P HA 0.182 nan 4.420 nan 0.000 0.270 354 P C -0.318 177.037 177.300 0.091 0.000 1.223 354 P CA -0.394 62.556 63.100 -0.251 0.000 0.785 354 P CB 0.791 31.909 31.700 -0.971 0.000 0.923 355 V N 3.580 123.636 119.914 0.236 0.000 2.406 355 V HA 0.357 4.759 4.120 0.470 0.000 0.272 355 V C -0.141 176.056 176.094 0.171 0.000 1.043 355 V CA 0.367 62.804 62.300 0.229 0.000 0.915 355 V CB -0.799 31.240 31.823 0.360 0.000 0.988 355 V HN 0.606 nan 8.190 nan 0.000 0.466 356 Y N 1.988 122.217 120.300 -0.117 0.000 2.689 356 Y HA 0.813 5.646 4.550 0.471 0.000 0.333 356 Y C 0.603 176.408 175.900 -0.159 0.000 1.208 356 Y CA -0.431 57.584 58.100 -0.143 0.000 1.055 356 Y CB 1.443 39.793 38.460 -0.183 0.000 1.304 356 Y HN 0.746 nan 8.280 nan 0.000 0.455 357 G N 0.839 109.628 108.800 -0.018 0.000 2.238 357 G HA2 -0.231 4.011 3.960 0.470 0.000 0.217 357 G HA3 -0.231 4.011 3.960 0.470 0.000 0.217 357 G C -0.717 174.115 174.900 -0.115 0.000 0.996 357 G CA -0.155 44.914 45.100 -0.052 0.000 0.632 357 G HN 0.720 nan 8.290 nan 0.000 0.503 358 N N 1.853 120.371 118.700 -0.304 0.000 2.472 358 N HA 0.351 5.373 4.740 0.470 0.000 0.277 358 N C -0.743 174.692 175.510 -0.125 0.000 1.081 358 N CA -0.356 52.492 53.050 -0.337 0.000 0.973 358 N CB 1.408 39.399 38.487 -0.826 0.000 1.105 358 N HN 0.315 nan 8.380 nan 0.000 0.470 359 D N 0.773 121.176 120.400 0.006 0.000 2.458 359 D HA -0.036 4.886 4.640 0.470 0.000 0.243 359 D C 0.787 177.169 176.300 0.138 0.000 1.146 359 D CA 0.385 54.428 54.000 0.071 0.000 0.877 359 D CB 0.824 41.666 40.800 0.069 0.000 1.176 359 D HN 0.550 nan 8.370 nan 0.000 0.461 360 T N -0.779 113.850 114.554 0.125 0.000 3.107 360 T HA -0.008 4.624 4.350 0.470 0.000 0.249 360 T C 1.322 176.027 174.700 0.009 0.000 1.096 360 T CA 0.487 62.655 62.100 0.113 0.000 1.012 360 T CB -0.110 68.842 68.868 0.140 0.000 0.977 360 T HN 0.410 nan 8.240 nan 0.000 0.527 361 T N -0.280 114.284 114.554 0.017 0.000 3.084 361 T HA 0.320 4.952 4.350 0.470 0.000 0.270 361 T C 1.159 175.855 174.700 -0.007 0.000 1.008 361 T CA -0.481 61.618 62.100 -0.001 0.000 0.900 361 T CB -0.701 68.177 68.868 0.016 0.000 1.084 361 T HN 0.650 nan 8.240 nan 0.000 0.538 362 I N -1.665 118.902 120.570 -0.005 0.000 3.889 362 I HA 0.717 5.169 4.170 0.470 0.000 0.332 362 I C 1.965 178.071 176.117 -0.017 0.000 1.493 362 I CA -0.755 60.550 61.300 0.009 0.000 1.158 362 I CB -0.226 37.806 38.000 0.052 0.000 1.117 362 I HN 0.079 nan 8.210 nan 0.000 0.411 363 A N 2.300 125.075 122.820 -0.075 0.000 1.917 363 A HA -0.207 4.395 4.320 0.470 0.000 0.219 363 A C 2.324 179.877 177.584 -0.052 0.000 1.182 363 A CA 1.748 53.722 52.037 -0.106 0.000 0.633 363 A CB -0.436 18.468 19.000 -0.161 0.000 0.819 363 A HN 0.541 nan 8.150 nan 0.000 0.448 364 K N -0.491 119.890 120.400 -0.031 0.000 2.280 364 K HA -0.095 4.507 4.320 0.470 0.000 0.202 364 K C 0.975 177.579 176.600 0.008 0.000 1.047 364 K CA 1.120 57.400 56.287 -0.012 0.000 0.942 364 K CB 0.008 32.504 32.500 -0.006 0.000 0.739 364 K HN 0.455 nan 8.250 nan 0.000 0.457 365 E N 0.258 120.470 120.200 0.020 0.000 2.479 365 E HA 0.041 4.673 4.350 0.470 0.000 0.193 365 E C 0.576 177.213 176.600 0.062 0.000 1.049 365 E CA 0.322 56.745 56.400 0.039 0.000 0.870 365 E CB 0.071 29.801 29.700 0.049 0.000 0.944 365 E HN 0.423 nan 8.360 nan 0.000 0.492 366 M N -1.147 118.490 119.600 0.061 0.000 2.465 366 M HA 0.424 5.186 4.480 0.470 0.000 0.316 366 M C 0.802 177.141 176.300 0.064 0.000 1.121 366 M CA -0.693 54.661 55.300 0.090 0.000 0.934 366 M CB 2.152 34.833 32.600 0.134 0.000 1.692 366 M HN -0.220 nan 8.290 nan 0.000 0.444 367 S N 0.711 116.470 115.700 0.099 0.000 2.470 367 S HA 0.458 5.210 4.470 0.470 0.000 0.225 367 S C 0.698 175.314 174.600 0.026 0.000 1.006 367 S CA 0.372 58.648 58.200 0.127 0.000 0.934 367 S CB -0.097 63.270 63.200 0.279 0.000 0.778 367 S HN 1.086 nan 8.310 nan 0.000 0.517 368 G N -0.177 108.515 108.800 -0.180 0.000 2.601 368 G HA2 0.546 4.788 3.960 0.470 0.000 0.291 368 G HA3 0.546 4.788 3.960 0.470 0.000 0.291 368 G C -2.185 172.587 174.900 -0.213 0.000 1.456 368 G CA -0.866 43.938 45.100 -0.492 0.000 0.804 368 G HN 0.229 nan 8.290 nan 0.000 0.499 369 F N 1.470 121.273 119.950 -0.244 0.000 2.730 369 F HA 0.566 5.378 4.527 0.473 0.000 0.335 369 F C -0.359 175.452 175.800 0.017 0.000 1.212 369 F CA -0.736 57.243 58.000 -0.035 0.000 1.016 369 F CB 1.923 40.936 39.000 0.022 0.000 1.290 369 F HN 0.612 nan 8.300 nan 0.000 0.495 370 V N 2.075 121.933 119.914 -0.094 0.000 2.769 370 V HA 0.765 5.167 4.120 0.470 0.000 0.312 370 V C -0.540 175.490 176.094 -0.106 0.000 1.061 370 V CA -0.588 61.698 62.300 -0.023 0.000 0.931 370 V CB 1.393 33.184 31.823 -0.053 0.000 1.010 370 V HN 0.758 nan 8.190 nan 0.000 0.433 371 T N 2.515 117.095 114.554 0.043 0.000 2.837 371 T HA 0.394 5.026 4.350 0.470 0.000 0.285 371 T C -0.241 174.377 174.700 -0.137 0.000 0.984 371 T CA -0.348 61.803 62.100 0.084 0.000 1.049 371 T CB 0.743 69.791 68.868 0.300 0.000 0.947 371 T HN 0.972 nan 8.240 nan 0.000 0.472 372 N N 5.997 124.568 118.700 -0.214 0.000 2.420 372 N HA 0.444 5.467 4.740 0.470 0.000 0.249 372 N C -2.348 173.093 175.510 -0.115 0.000 1.033 372 N CA -1.901 51.008 53.050 -0.235 0.000 0.944 372 N CB 1.168 39.572 38.487 -0.138 0.000 1.113 372 N HN 0.420 nan 8.380 nan 0.000 0.502 373 P HA 0.299 nan 4.420 nan 0.000 0.310 373 P C -0.244 176.953 177.300 -0.172 0.000 1.309 373 P CA -0.520 62.573 63.100 -0.010 0.000 0.769 373 P CB 1.174 33.049 31.700 0.293 0.000 1.327 374 M N -0.037 119.449 119.600 -0.190 0.000 2.227 374 M HA 0.126 4.888 4.480 0.470 0.000 0.316 374 M C 1.816 177.757 176.300 -0.598 0.000 1.144 374 M CA 0.010 55.067 55.300 -0.404 0.000 1.121 374 M CB 0.238 32.689 32.600 -0.248 0.000 1.440 374 M HN 0.465 nan 8.290 nan 0.000 0.473 375 E N 0.209 119.797 120.200 -1.020 0.000 2.333 375 E HA -0.147 4.485 4.350 0.470 0.000 0.198 375 E C -0.247 176.209 176.600 -0.240 0.000 1.007 375 E CA 1.026 56.936 56.400 -0.817 0.000 0.845 375 E CB -0.120 29.166 29.700 -0.691 0.000 0.766 375 E HN 0.504 nan 8.360 nan 0.000 0.507 376 H N 0.548 119.590 119.070 -0.046 0.000 2.911 376 H HA 0.324 5.164 4.556 0.473 0.000 0.273 376 H C 0.641 175.907 175.328 -0.104 0.000 1.157 376 H CA 0.261 56.264 56.048 -0.074 0.000 1.402 376 H CB 1.334 30.999 29.762 -0.163 0.000 1.463 376 H HN 0.263 nan 8.280 nan 0.000 0.475 377 A N 3.720 126.411 122.820 -0.216 0.000 1.854 377 A HA -0.107 4.495 4.320 0.470 0.000 0.214 377 A C 2.120 179.424 177.584 -0.467 0.000 1.192 377 A CA 0.733 52.352 52.037 -0.697 0.000 0.611 377 A CB 0.100 18.211 19.000 -1.482 0.000 0.832 377 A HN 0.525 nan 8.150 nan 0.000 0.442 378 E N 0.478 120.460 120.200 -0.362 0.000 2.077 378 E HA -0.109 4.523 4.350 0.470 0.000 0.193 378 E C 2.300 178.753 176.600 -0.245 0.000 0.989 378 E CA 1.330 57.536 56.400 -0.324 0.000 0.800 378 E CB -0.508 29.033 29.700 -0.266 0.000 0.746 378 E HN 0.533 nan 8.360 nan 0.000 0.452 379 S N 1.118 116.718 115.700 -0.167 0.000 2.400 379 S HA -0.100 4.652 4.470 0.470 0.000 0.232 379 S C 2.080 176.621 174.600 -0.099 0.000 1.025 379 S CA 0.986 59.109 58.200 -0.129 0.000 0.993 379 S CB -0.113 63.012 63.200 -0.124 0.000 0.808 379 S HN 0.150 nan 8.310 nan 0.000 0.478 380 S N 0.995 116.648 115.700 -0.079 0.000 2.515 380 S HA 0.048 4.800 4.470 0.470 0.000 0.231 380 S C 1.581 176.204 174.600 0.039 0.000 0.987 380 S CA 0.541 58.736 58.200 -0.007 0.000 0.936 380 S CB -0.063 63.198 63.200 0.102 0.000 0.766 380 S HN 0.475 nan 8.310 nan 0.000 0.528 381 K N 1.032 121.385 120.400 -0.077 0.000 2.283 381 K HA 0.059 4.661 4.320 0.470 0.000 0.202 381 K C 1.657 178.342 176.600 0.142 0.000 1.048 381 K CA 0.722 56.962 56.287 -0.079 0.000 0.948 381 K CB -0.243 31.895 32.500 -0.603 0.000 0.742 381 K HN 0.366 nan 8.250 nan 0.000 0.458 382 I N 1.070 121.679 120.570 0.066 0.000 2.099 382 I HA -0.341 4.111 4.170 0.470 0.000 0.239 382 I C 2.513 178.817 176.117 0.311 0.000 1.066 382 I CA 1.528 62.902 61.300 0.124 0.000 1.324 382 I CB -0.424 37.619 38.000 0.071 0.000 1.037 382 I HN 0.160 nan 8.210 nan 0.000 0.401 383 A N 0.724 123.734 122.820 0.317 0.000 1.898 383 A HA -0.128 4.474 4.320 0.470 0.000 0.216 383 A C 2.289 180.138 177.584 0.443 0.000 1.181 383 A CA 1.318 53.610 52.037 0.424 0.000 0.620 383 A CB -0.787 18.424 19.000 0.352 0.000 0.819 383 A HN 0.376 nan 8.150 nan 0.000 0.442 384 I N -1.929 118.886 120.570 0.408 0.000 2.127 384 I HA -0.306 4.146 4.170 0.470 0.000 0.241 384 I C 2.467 178.873 176.117 0.482 0.000 1.075 384 I CA 2.001 63.570 61.300 0.447 0.000 1.334 384 I CB -0.501 37.807 38.000 0.512 0.000 1.040 384 I HN 0.555 nan 8.210 nan 0.000 0.405 385 Y N 1.414 121.970 120.300 0.426 0.000 2.151 385 Y HA -0.328 4.504 4.550 0.469 0.000 0.284 385 Y C 2.718 178.754 175.900 0.227 0.000 1.166 385 Y CA 2.074 60.341 58.100 0.278 0.000 1.163 385 Y CB -0.038 38.622 38.460 0.334 0.000 0.974 385 Y HN 0.087 nan 8.280 nan 0.000 0.511 386 S N -0.837 115.204 115.700 0.568 0.000 2.387 386 S HA -0.141 4.611 4.470 0.470 0.000 0.226 386 S C 1.988 176.760 174.600 0.286 0.000 1.026 386 S CA 1.116 59.620 58.200 0.506 0.000 0.972 386 S CB -0.427 63.104 63.200 0.551 0.000 0.814 386 S HN 0.322 nan 8.310 nan 0.000 0.477 387 V N 2.145 122.226 119.914 0.279 0.000 2.427 387 V HA -0.168 4.234 4.120 0.470 0.000 0.248 387 V C 2.656 178.821 176.094 0.119 0.000 1.051 387 V CA 1.614 64.030 62.300 0.193 0.000 1.048 387 V CB -1.160 30.899 31.823 0.394 0.000 0.666 387 V HN 0.531 nan 8.190 nan 0.000 0.456 388 A N -0.684 122.202 122.820 0.109 0.000 1.902 388 A HA -0.244 4.358 4.320 0.470 0.000 0.217 388 A C 2.564 180.138 177.584 -0.016 0.000 1.181 388 A CA 2.299 54.345 52.037 0.015 0.000 0.623 388 A CB -0.750 18.197 19.000 -0.088 0.000 0.818 388 A HN 0.488 nan 8.150 nan 0.000 0.443 389 S N -1.913 113.783 115.700 -0.007 0.000 2.355 389 S HA -0.193 4.559 4.470 0.470 0.000 0.222 389 S C 1.931 176.582 174.600 0.086 0.000 1.031 389 S CA 1.613 59.846 58.200 0.054 0.000 0.993 389 S CB -0.581 62.731 63.200 0.187 0.000 0.859 389 S HN 0.677 nan 8.310 nan 0.000 0.453 390 Y N 2.127 122.291 120.300 -0.227 0.000 2.097 390 Y HA -0.076 4.756 4.550 0.469 0.000 0.282 390 Y C 2.403 178.075 175.900 -0.379 0.000 1.152 390 Y CA 1.610 59.374 58.100 -0.560 0.000 1.136 390 Y CB -1.035 36.741 38.460 -1.140 0.000 0.975 390 Y HN 0.298 nan 8.280 nan 0.000 0.498 391 A N 0.679 123.236 122.820 -0.438 0.000 1.933 391 A HA -0.208 4.394 4.320 0.470 0.000 0.218 391 A C 2.269 179.695 177.584 -0.263 0.000 1.175 391 A CA 1.439 53.214 52.037 -0.437 0.000 0.628 391 A CB -1.598 17.314 19.000 -0.146 0.000 0.814 391 A HN 0.861 nan 8.150 nan 0.000 0.444 392 W N 0.155 121.283 121.300 -0.286 0.000 2.407 392 W HA -0.016 4.925 4.660 0.468 0.000 0.305 392 W C -0.010 176.347 176.519 -0.271 0.000 1.196 392 W CA 1.599 58.799 57.345 -0.242 0.000 1.311 392 W CB -0.012 29.319 29.460 -0.216 0.000 1.135 392 W HN 0.385 nan 8.180 nan 0.000 0.514 393 N N 0.113 118.801 118.700 -0.019 0.000 2.752 393 N HA 0.159 5.182 4.740 0.470 0.000 0.260 393 N C -2.029 173.407 175.510 -0.124 0.000 1.562 393 N CA -1.671 51.324 53.050 -0.091 0.000 0.788 393 N CB 0.797 39.326 38.487 0.070 0.000 1.192 393 N HN -0.165 nan 8.380 nan 0.000 0.503 394 P HA -0.078 nan 4.420 nan 0.000 0.217 394 P C 1.154 178.412 177.300 -0.071 0.000 1.150 394 P CA 0.886 63.778 63.100 -0.347 0.000 0.832 394 P CB 0.306 31.640 31.700 -0.609 0.000 0.787 395 A N 0.347 123.115 122.820 -0.087 0.000 1.917 395 A HA -0.191 4.411 4.320 0.470 0.000 0.219 395 A C 1.941 179.535 177.584 0.017 0.000 1.182 395 A CA 2.023 54.042 52.037 -0.029 0.000 0.633 395 A CB -1.027 17.941 19.000 -0.054 0.000 0.819 395 A HN 0.113 nan 8.150 nan 0.000 0.448 396 K N -1.409 119.005 120.400 0.024 0.000 2.410 396 K HA 0.195 4.797 4.320 0.470 0.000 0.200 396 K C -0.266 176.390 176.600 0.094 0.000 1.023 396 K CA -0.348 55.965 56.287 0.043 0.000 1.149 396 K CB -0.196 32.318 32.500 0.022 0.000 0.859 396 K HN 0.524 nan 8.250 nan 0.000 0.514 397 Y N 1.764 122.077 120.300 0.021 0.000 2.465 397 Y HA 0.088 4.920 4.550 0.471 0.000 0.331 397 Y C -0.344 175.598 175.900 0.070 0.000 1.102 397 Y CA -0.687 57.453 58.100 0.066 0.000 1.358 397 Y CB 0.358 38.904 38.460 0.143 0.000 1.213 397 Y HN 0.021 nan 8.280 nan 0.000 0.525 398 D N 4.810 124.858 120.400 -0.588 0.000 2.453 398 D HA 0.169 5.091 4.640 0.470 0.000 0.238 398 D C 0.555 176.445 176.300 -0.683 0.000 1.088 398 D CA -0.186 53.556 54.000 -0.431 0.000 0.854 398 D CB 1.492 42.200 40.800 -0.153 0.000 1.076 398 D HN 0.774 nan 8.370 nan 0.000 0.533 399 T N 2.389 116.566 114.554 -0.628 0.000 2.607 399 T HA -0.188 4.444 4.350 0.470 0.000 0.267 399 T C 1.476 176.047 174.700 -0.215 0.000 1.049 399 T CA 1.399 63.206 62.100 -0.489 0.000 1.162 399 T CB -0.232 68.401 68.868 -0.392 0.000 0.863 399 T HN 0.559 nan 8.240 nan 0.000 0.424 400 W N 0.785 122.041 121.300 -0.074 0.000 2.494 400 W HA 0.068 5.011 4.660 0.472 0.000 0.286 400 W C 2.845 179.450 176.519 0.144 0.000 1.218 400 W CA 0.072 57.438 57.345 0.035 0.000 1.313 400 W CB -0.265 29.174 29.460 -0.036 0.000 1.105 400 W HN 0.176 nan 8.180 nan 0.000 0.561 401 Q N 0.178 120.137 119.800 0.266 0.000 2.084 401 Q HA -0.155 4.467 4.340 0.470 0.000 0.202 401 Q C 1.920 178.042 176.000 0.203 0.000 0.978 401 Q CA 2.573 58.492 55.803 0.193 0.000 0.844 401 Q CB -0.737 28.061 28.738 0.099 0.000 0.898 401 Q HN 0.075 nan 8.270 nan 0.000 0.426 402 T N -0.568 114.094 114.554 0.179 0.000 2.777 402 T HA -0.146 4.486 4.350 0.470 0.000 0.266 402 T C 1.001 175.904 174.700 0.338 0.000 1.040 402 T CA 1.149 63.418 62.100 0.282 0.000 1.141 402 T CB -0.571 68.461 68.868 0.274 0.000 0.868 402 T HN 0.560 nan 8.240 nan 0.000 0.444 403 W N 2.374 123.749 121.300 0.125 0.000 2.335 403 W HA -0.093 4.848 4.660 0.469 0.000 0.311 403 W C 2.067 178.626 176.519 0.067 0.000 1.213 403 W CA 1.053 58.459 57.345 0.102 0.000 1.274 403 W CB -0.150 29.361 29.460 0.085 0.000 1.148 403 W HN 0.116 nan 8.180 nan 0.000 0.498 404 K N -0.254 120.278 120.400 0.220 0.000 2.057 404 K HA -0.186 4.416 4.320 0.470 0.000 0.207 404 K C 1.601 178.127 176.600 -0.123 0.000 1.049 404 K CA 1.743 58.011 56.287 -0.032 0.000 0.931 404 K CB -0.479 32.110 32.500 0.149 0.000 0.714 404 K HN 0.058 nan 8.250 nan 0.000 0.440 405 D N 0.749 121.129 120.400 -0.032 0.000 2.117 405 D HA -0.134 4.788 4.640 0.470 0.000 0.197 405 D C 1.855 177.898 176.300 -0.427 0.000 0.987 405 D CA 1.330 55.291 54.000 -0.066 0.000 0.829 405 D CB -0.232 40.672 40.800 0.173 0.000 0.961 405 D HN 0.200 nan 8.370 nan 0.000 0.460 406 A N 0.753 123.152 122.820 -0.702 0.000 1.877 406 A HA -0.158 4.444 4.320 0.470 0.000 0.216 406 A C 2.399 179.648 177.584 -0.558 0.000 1.186 406 A CA 1.065 52.433 52.037 -1.115 0.000 0.620 406 A CB -0.813 17.820 19.000 -0.611 0.000 0.822 406 A HN 0.204 nan 8.150 nan 0.000 0.443 407 I N -1.227 119.063 120.570 -0.467 0.000 2.226 407 I HA -0.243 4.209 4.170 0.470 0.000 0.245 407 I C 2.727 178.681 176.117 -0.271 0.000 1.100 407 I CA 1.688 62.752 61.300 -0.393 0.000 1.374 407 I CB -0.249 37.423 38.000 -0.547 0.000 1.057 407 I HN 0.335 nan 8.210 nan 0.000 0.413 408 R N 0.181 120.539 120.500 -0.237 0.000 2.115 408 R HA -0.115 4.507 4.340 0.470 0.000 0.226 408 R C 2.187 178.415 176.300 -0.120 0.000 1.100 408 R CA 1.605 57.616 56.100 -0.149 0.000 0.980 408 R CB -0.081 30.154 30.300 -0.108 0.000 0.875 408 R HN 0.255 nan 8.270 nan 0.000 0.445 409 T N 0.577 115.041 114.554 -0.149 0.000 2.812 409 T HA -0.020 4.612 4.350 0.470 0.000 0.264 409 T C 1.694 176.372 174.700 -0.037 0.000 1.042 409 T CA 1.238 63.301 62.100 -0.061 0.000 1.140 409 T CB -0.007 68.846 68.868 -0.025 0.000 0.870 409 T HN 0.173 nan 8.240 nan 0.000 0.445 410 I N -0.151 120.359 120.570 -0.100 0.000 2.406 410 I HA 0.072 4.524 4.170 0.470 0.000 0.249 410 I C 0.648 176.697 176.117 -0.114 0.000 1.122 410 I CA 0.789 62.026 61.300 -0.106 0.000 1.431 410 I CB 0.229 38.126 38.000 -0.171 0.000 1.087 410 I HN 0.092 nan 8.210 nan 0.000 0.424 411 L N 1.168 122.318 121.223 -0.122 0.000 2.511 411 L HA 0.355 4.977 4.340 0.470 0.000 0.252 411 L C -1.949 174.864 176.870 -0.094 0.000 1.542 411 L CA -1.401 53.373 54.840 -0.109 0.000 0.822 411 L CB 0.517 42.502 42.059 -0.124 0.000 1.050 411 L HN -0.199 nan 8.230 nan 0.000 0.516 412 P HA -0.172 nan 4.420 nan 0.000 0.216 412 P C 1.520 178.784 177.300 -0.059 0.000 1.150 412 P CA 1.702 64.762 63.100 -0.065 0.000 0.843 412 P CB 0.160 31.829 31.700 -0.050 0.000 0.787 413 S N -1.103 114.563 115.700 -0.057 0.000 2.481 413 S HA 0.111 4.863 4.470 0.470 0.000 0.231 413 S C 1.423 175.993 174.600 -0.051 0.000 0.996 413 S CA 0.771 58.941 58.200 -0.050 0.000 0.942 413 S CB -0.650 62.521 63.200 -0.049 0.000 0.768 413 S HN 0.160 nan 8.310 nan 0.000 0.520 414 A N -0.162 122.621 122.820 -0.062 0.000 3.045 414 A HA 0.865 5.467 4.320 0.470 0.000 0.244 414 A C 1.229 178.772 177.584 -0.069 0.000 0.917 414 A CA 0.066 52.067 52.037 -0.060 0.000 1.075 414 A CB -0.260 18.700 19.000 -0.067 0.000 1.202 414 A HN 0.474 nan 8.150 nan 0.000 0.486 415 A N 0.445 123.221 122.820 -0.073 0.000 1.902 415 A HA -0.122 4.480 4.320 0.470 0.000 0.217 415 A C 1.711 179.244 177.584 -0.084 0.000 1.181 415 A CA 1.819 53.797 52.037 -0.098 0.000 0.623 415 A CB -0.303 18.638 19.000 -0.099 0.000 0.818 415 A HN 0.634 nan 8.150 nan 0.000 0.443 416 E N -0.471 119.704 120.200 -0.042 0.000 2.150 416 E HA -0.176 4.456 4.350 0.470 0.000 0.193 416 E C 1.936 178.547 176.600 0.018 0.000 0.985 416 E CA 1.240 57.636 56.400 -0.006 0.000 0.814 416 E CB -0.137 29.573 29.700 0.017 0.000 0.752 416 E HN 0.628 nan 8.360 nan 0.000 0.466 417 E N 0.828 121.031 120.200 0.005 0.000 2.072 417 E HA -0.144 4.488 4.350 0.470 0.000 0.190 417 E C 1.853 178.472 176.600 0.032 0.000 0.982 417 E CA 0.426 56.842 56.400 0.028 0.000 0.803 417 E CB -0.134 29.562 29.700 -0.005 0.000 0.755 417 E HN 0.080 nan 8.360 nan 0.000 0.453 418 L N 1.209 122.416 121.223 -0.027 0.000 2.093 418 L HA -0.106 4.516 4.340 0.470 0.000 0.208 418 L C 1.748 178.608 176.870 -0.016 0.000 1.085 418 L CA 1.774 56.597 54.840 -0.028 0.000 0.755 418 L CB -0.302 41.695 42.059 -0.104 0.000 0.904 418 L HN 0.085 nan 8.230 nan 0.000 0.435 419 E N -1.198 118.953 120.200 -0.082 0.000 2.058 419 E HA -0.306 4.326 4.350 0.470 0.000 0.194 419 E C 2.344 179.049 176.600 0.175 0.000 0.997 419 E CA 1.603 57.967 56.400 -0.060 0.000 0.801 419 E CB -0.488 29.181 29.700 -0.051 0.000 0.746 419 E HN 0.706 nan 8.360 nan 0.000 0.450 420 C N 0.428 119.834 119.300 0.176 0.000 2.413 420 C HA -0.206 4.536 4.460 0.470 0.000 0.277 420 C C 2.495 177.688 174.990 0.338 0.000 1.228 420 C CA 0.961 60.145 59.018 0.276 0.000 1.731 420 C CB -1.172 26.747 27.740 0.297 0.000 2.042 420 C HN 0.483 nan 8.230 nan 0.000 0.468 421 F N 2.068 122.026 119.950 0.012 0.000 2.102 421 F HA 0.057 4.865 4.527 0.469 0.000 0.298 421 F C 2.308 178.037 175.800 -0.118 0.000 1.105 421 F CA 1.907 59.707 58.000 -0.334 0.000 1.239 421 F CB -0.837 37.887 39.000 -0.460 0.000 0.991 421 F HN 0.260 nan 8.300 nan 0.000 0.474 422 A N 0.252 123.055 122.820 -0.027 0.000 1.933 422 A HA -0.206 4.396 4.320 0.470 0.000 0.218 422 A C 2.404 180.086 177.584 0.162 0.000 1.175 422 A CA 1.642 53.709 52.037 0.049 0.000 0.628 422 A CB -0.899 18.269 19.000 0.280 0.000 0.814 422 A HN 0.539 nan 8.150 nan 0.000 0.444 423 M N -0.875 118.850 119.600 0.209 0.000 2.374 423 M HA -0.104 4.658 4.480 0.470 0.000 0.264 423 M C 0.713 176.861 176.300 -0.252 0.000 1.067 423 M CA 1.199 56.492 55.300 -0.011 0.000 1.103 423 M CB -0.197 32.336 32.600 -0.112 0.000 1.402 423 M HN 0.500 nan 8.290 nan 0.000 0.444 424 H N -0.650 118.505 119.070 0.142 0.000 2.505 424 H HA 0.330 5.168 4.556 0.470 0.000 0.286 424 H C -0.375 174.976 175.328 0.038 0.000 1.072 424 H CA 0.066 56.204 56.048 0.149 0.000 1.141 424 H CB 0.010 29.975 29.762 0.338 0.000 1.550 424 H HN 0.325 nan 8.280 nan 0.000 0.547 425 N N 0.657 119.333 118.700 -0.039 0.000 2.711 425 N HA 0.046 5.068 4.740 0.470 0.000 0.263 425 N C 0.205 175.688 175.510 -0.044 0.000 1.667 425 N CA 0.175 53.145 53.050 -0.133 0.000 0.785 425 N CB 1.412 39.580 38.487 -0.531 0.000 1.231 425 N HN 0.206 nan 8.380 nan 0.000 0.503 426 S N -2.062 113.674 115.700 0.060 0.000 2.691 426 S HA 0.102 4.854 4.470 0.470 0.000 0.258 426 S C 0.316 174.994 174.600 0.130 0.000 1.078 426 S CA -0.108 58.154 58.200 0.103 0.000 1.000 426 S CB 0.915 64.168 63.200 0.088 0.000 0.942 426 S HN 0.173 nan 8.310 nan 0.000 0.521 427 D N 0.840 121.313 120.400 0.122 0.000 2.354 427 D HA 0.489 5.411 4.640 0.470 0.000 0.247 427 D C 0.505 176.827 176.300 0.037 0.000 1.138 427 D CA -0.450 53.605 54.000 0.092 0.000 0.958 427 D CB 1.039 41.894 40.800 0.093 0.000 1.144 427 D HN 0.058 nan 8.370 nan 0.000 0.458 428 L N 1.155 122.334 121.223 -0.073 0.000 2.585 428 L HA 0.370 4.992 4.340 0.470 0.000 0.226 428 L C 1.350 177.841 176.870 -0.631 0.000 1.113 428 L CA 0.554 55.200 54.840 -0.323 0.000 0.876 428 L CB -0.700 41.308 42.059 -0.085 0.000 1.072 428 L HN 0.720 nan 8.230 nan 0.000 0.468 429 G N 0.024 108.667 108.800 -0.263 0.000 2.888 429 G HA2 -0.192 4.050 3.960 0.470 0.000 0.441 429 G HA3 -0.192 4.050 3.960 0.470 0.000 0.441 429 G C -2.586 172.296 174.900 -0.031 0.000 1.461 429 G CA -0.999 44.049 45.100 -0.088 0.000 0.897 429 G HN 0.042 nan 8.290 nan 0.000 0.547 430 P HA 0.309 nan 4.420 nan 0.000 0.266 430 P C 0.011 177.349 177.300 0.063 0.000 1.195 430 P CA 0.377 63.508 63.100 0.052 0.000 0.768 430 P CB 0.521 32.257 31.700 0.059 0.000 0.838 431 N N -0.797 117.954 118.700 0.085 0.000 2.710 431 N HA 0.377 5.399 4.740 0.470 0.000 0.257 431 N C 0.833 176.379 175.510 0.061 0.000 1.327 431 N CA -0.999 52.118 53.050 0.111 0.000 0.861 431 N CB 0.020 38.650 38.487 0.237 0.000 1.532 431 N HN 0.191 nan 8.380 nan 0.000 0.499 432 G N -1.155 107.632 108.800 -0.023 0.000 2.509 432 G HA2 -0.205 4.037 3.960 0.470 0.000 0.218 432 G HA3 -0.205 4.037 3.960 0.470 0.000 0.218 432 G C 0.396 175.195 174.900 -0.168 0.000 1.124 432 G CA 0.674 45.699 45.100 -0.125 0.000 0.776 432 G HN 0.683 nan 8.290 nan 0.000 0.547 433 H N -0.008 119.032 119.070 -0.050 0.000 2.539 433 H HA 0.161 4.999 4.556 0.469 0.000 0.267 433 H C 2.253 177.578 175.328 -0.005 0.000 0.982 433 H CA 0.254 56.227 56.048 -0.125 0.000 1.146 433 H CB 0.135 29.654 29.762 -0.406 0.000 1.382 433 H HN 0.376 nan 8.280 nan 0.000 0.577 434 G N 0.811 109.702 108.800 0.151 0.000 2.168 434 G HA2 -0.325 3.917 3.960 0.470 0.000 0.257 434 G HA3 -0.325 3.917 3.960 0.470 0.000 0.257 434 G C -0.161 174.846 174.900 0.177 0.000 0.997 434 G CA 0.518 45.697 45.100 0.132 0.000 0.708 434 G HN 0.496 nan 8.290 nan 0.000 0.520 435 Y N 1.222 121.574 120.300 0.087 0.000 2.330 435 Y HA 0.740 5.573 4.550 0.473 0.000 0.336 435 Y C 0.431 176.379 175.900 0.079 0.000 1.036 435 Y CA -1.152 56.991 58.100 0.073 0.000 1.125 435 Y CB 0.831 39.344 38.460 0.087 0.000 1.194 435 Y HN 0.176 nan 8.280 nan 0.000 0.469 436 R N 4.715 125.004 120.500 -0.351 0.000 2.808 436 R HA 0.600 5.222 4.340 0.470 0.000 0.272 436 R C -1.097 174.992 176.300 -0.351 0.000 0.995 436 R CA -1.131 54.844 56.100 -0.208 0.000 0.917 436 R CB 2.147 32.392 30.300 -0.092 0.000 1.217 436 R HN 0.701 nan 8.270 nan 0.000 0.471 437 R N 0.796 121.219 120.500 -0.128 0.000 2.795 437 R HA 0.338 4.960 4.340 0.470 0.000 0.275 437 R C -0.350 175.984 176.300 0.058 0.000 0.981 437 R CA -0.918 55.157 56.100 -0.041 0.000 0.917 437 R CB 1.764 32.071 30.300 0.012 0.000 1.202 437 R HN 0.581 nan 8.270 nan 0.000 0.469 438 E N 1.720 121.993 120.200 0.122 0.000 2.415 438 E HA 0.015 4.647 4.350 0.470 0.000 0.262 438 E C -0.324 176.321 176.600 0.074 0.000 1.038 438 E CA 0.566 57.009 56.400 0.072 0.000 0.921 438 E CB 0.805 30.517 29.700 0.020 0.000 0.950 438 E HN 0.374 nan 8.360 nan 0.000 0.438 439 E N 0.249 120.498 120.200 0.081 0.000 2.352 439 E HA 0.119 4.751 4.350 0.470 0.000 0.280 439 E C -1.150 175.522 176.600 0.120 0.000 0.930 439 E CA -0.442 56.018 56.400 0.099 0.000 0.765 439 E CB 1.231 31.006 29.700 0.124 0.000 1.219 439 E HN 0.417 nan 8.360 nan 0.000 0.434 440 S N 3.008 118.786 115.700 0.130 0.000 3.587 440 S HA -0.187 4.565 4.470 0.470 0.000 0.337 440 S C 0.993 175.663 174.600 0.117 0.000 1.119 440 S CA 0.833 59.166 58.200 0.221 0.000 0.976 440 S CB -0.819 62.594 63.200 0.356 0.000 0.922 440 S HN 0.627 nan 8.310 nan 0.000 0.503 441 M N 1.412 121.040 119.600 0.047 0.000 2.229 441 M HA -0.103 4.659 4.480 0.470 0.000 0.264 441 M C 2.178 178.470 176.300 -0.014 0.000 1.063 441 M CA 2.076 57.384 55.300 0.014 0.000 1.114 441 M CB -1.225 31.372 32.600 -0.005 0.000 1.387 441 M HN 0.639 nan 8.290 nan 0.000 0.420 442 D N 0.818 121.197 120.400 -0.036 0.000 2.116 442 D HA -0.216 4.706 4.640 0.470 0.000 0.193 442 D C 1.578 177.877 176.300 -0.000 0.000 0.998 442 D CA 1.800 55.776 54.000 -0.040 0.000 0.836 442 D CB -1.084 39.695 40.800 -0.035 0.000 0.951 442 D HN 0.619 nan 8.370 nan 0.000 0.449 443 I N -3.179 117.414 120.570 0.038 0.000 3.883 443 I HA 0.150 4.602 4.170 0.470 0.000 0.326 443 I C 2.146 178.275 176.117 0.020 0.000 1.283 443 I CA -0.268 61.042 61.300 0.016 0.000 1.161 443 I CB 0.077 38.076 38.000 -0.002 0.000 1.012 443 I HN -0.154 nan 8.210 nan 0.000 0.421 444 Q N 2.511 122.333 119.800 0.037 0.000 2.084 444 Q HA -0.095 4.527 4.340 0.470 0.000 0.202 444 Q C -0.460 175.570 176.000 0.049 0.000 0.978 444 Q CA 2.247 58.079 55.803 0.048 0.000 0.844 444 Q CB -1.090 27.678 28.738 0.050 0.000 0.898 444 Q HN 0.386 nan 8.270 nan 0.000 0.426 445 P HA -0.069 nan 4.420 nan 0.000 0.214 445 P C 1.054 178.392 177.300 0.065 0.000 1.162 445 P CA 2.160 65.288 63.100 0.047 0.000 0.879 445 P CB -0.448 31.270 31.700 0.030 0.000 0.786 446 A N 0.182 123.032 122.820 0.050 0.000 1.917 446 A HA -0.216 4.386 4.320 0.470 0.000 0.219 446 A C 2.356 179.997 177.584 0.096 0.000 1.182 446 A CA 2.548 54.622 52.037 0.063 0.000 0.633 446 A CB -1.715 17.290 19.000 0.009 0.000 0.819 446 A HN 0.203 nan 8.150 nan 0.000 0.448 447 A N -0.602 122.255 122.820 0.062 0.000 1.883 447 A HA -0.219 4.383 4.320 0.470 0.000 0.217 447 A C 2.058 179.749 177.584 0.179 0.000 1.186 447 A CA 1.956 54.053 52.037 0.100 0.000 0.624 447 A CB -0.611 18.429 19.000 0.066 0.000 0.822 447 A HN 0.676 nan 8.150 nan 0.000 0.444 448 E N -0.639 119.641 120.200 0.134 0.000 2.106 448 E HA -0.180 4.452 4.350 0.470 0.000 0.192 448 E C 2.317 179.005 176.600 0.146 0.000 0.984 448 E CA 0.931 57.409 56.400 0.129 0.000 0.806 448 E CB -0.052 29.705 29.700 0.094 0.000 0.750 448 E HN 0.575 nan 8.360 nan 0.000 0.458 449 R N -0.436 120.159 120.500 0.158 0.000 2.062 449 R HA -0.114 4.508 4.340 0.470 0.000 0.231 449 R C 2.358 178.789 176.300 0.219 0.000 1.136 449 R CA 1.391 57.591 56.100 0.167 0.000 0.948 449 R CB -0.555 29.841 30.300 0.161 0.000 0.845 449 R HN 0.231 nan 8.270 nan 0.000 0.430 450 F N 1.578 121.602 119.950 0.122 0.000 2.091 450 F HA -0.275 4.534 4.527 0.470 0.000 0.299 450 F C 2.017 177.931 175.800 0.190 0.000 1.103 450 F CA 1.463 59.545 58.000 0.137 0.000 1.228 450 F CB -0.289 38.726 39.000 0.025 0.000 0.984 450 F HN -0.036 nan 8.300 nan 0.000 0.477 451 L N 0.859 122.203 121.223 0.201 0.000 2.072 451 L HA -0.092 4.530 4.340 0.470 0.000 0.205 451 L C 2.415 179.353 176.870 0.113 0.000 1.079 451 L CA 2.057 56.984 54.840 0.146 0.000 0.752 451 L CB -1.241 40.953 42.059 0.226 0.000 0.906 451 L HN 0.190 nan 8.230 nan 0.000 0.436 452 K N -0.183 120.286 120.400 0.115 0.000 2.015 452 K HA -0.216 4.386 4.320 0.470 0.000 0.216 452 K C 1.986 178.639 176.600 0.089 0.000 1.052 452 K CA 2.078 58.422 56.287 0.095 0.000 0.937 452 K CB -0.614 31.942 32.500 0.093 0.000 0.719 452 K HN 0.391 nan 8.250 nan 0.000 0.446 453 A N 0.149 123.028 122.820 0.099 0.000 1.841 453 A HA -0.156 4.446 4.320 0.470 0.000 0.216 453 A C 2.205 179.868 177.584 0.132 0.000 1.199 453 A CA 1.747 53.851 52.037 0.111 0.000 0.621 453 A CB -1.167 17.927 19.000 0.156 0.000 0.835 453 A HN 0.503 nan 8.150 nan 0.000 0.445 454 F N 0.848 120.754 119.950 -0.073 0.000 2.091 454 F HA -0.203 4.606 4.527 0.470 0.000 0.299 454 F C 2.238 178.125 175.800 0.145 0.000 1.103 454 F CA 2.237 60.221 58.000 -0.028 0.000 1.228 454 F CB -0.248 38.520 39.000 -0.387 0.000 0.984 454 F HN 0.148 nan 8.300 nan 0.000 0.477 455 K N -0.024 120.410 120.400 0.057 0.000 2.063 455 K HA -0.219 4.383 4.320 0.470 0.000 0.208 455 K C 1.849 178.494 176.600 0.074 0.000 1.048 455 K CA 1.816 58.115 56.287 0.020 0.000 0.928 455 K CB -0.398 32.134 32.500 0.053 0.000 0.713 455 K HN 0.574 nan 8.250 nan 0.000 0.442 456 E N -0.397 119.834 120.200 0.052 0.000 2.479 456 E HA 0.022 4.654 4.350 0.470 0.000 0.193 456 E C 0.725 177.317 176.600 -0.013 0.000 1.049 456 E CA 0.570 56.989 56.400 0.030 0.000 0.870 456 E CB 0.275 29.992 29.700 0.029 0.000 0.944 456 E HN 0.293 nan 8.360 nan 0.000 0.492 457 G N 1.734 110.509 108.800 -0.041 0.000 2.143 457 G HA2 -0.347 3.895 3.960 0.470 0.000 0.248 457 G HA3 -0.347 3.895 3.960 0.470 0.000 0.248 457 G C 0.172 175.029 174.900 -0.073 0.000 0.991 457 G CA 0.595 45.614 45.100 -0.134 0.000 0.689 457 G HN 0.380 nan 8.290 nan 0.000 0.522 458 K N 0.632 121.024 120.400 -0.014 0.000 2.154 458 K HA 0.467 5.069 4.320 0.470 0.000 0.264 458 K C 0.604 177.216 176.600 0.019 0.000 1.008 458 K CA -0.535 55.752 56.287 -0.000 0.000 0.937 458 K CB 0.186 32.699 32.500 0.021 0.000 1.002 458 K HN 0.318 nan 8.250 nan 0.000 0.469 459 N N 2.459 121.143 118.700 -0.026 0.000 2.483 459 N HA 0.055 5.077 4.740 0.470 0.000 0.264 459 N C -1.013 174.480 175.510 -0.028 0.000 1.197 459 N CA -0.253 52.738 53.050 -0.098 0.000 0.927 459 N CB 0.188 38.592 38.487 -0.138 0.000 1.065 459 N HN 0.434 nan 8.380 nan 0.000 0.461 460 Y N -0.308 120.053 120.300 0.101 0.000 2.301 460 Y HA 0.308 5.140 4.550 0.470 0.000 0.328 460 Y C 0.310 176.304 175.900 0.158 0.000 1.242 460 Y CA -1.481 56.705 58.100 0.142 0.000 1.323 460 Y CB 0.400 38.973 38.460 0.188 0.000 1.266 460 Y HN 0.369 nan 8.280 nan 0.000 0.527 461 D N 1.919 122.547 120.400 0.381 0.000 2.389 461 D HA -0.000 4.922 4.640 0.470 0.000 0.247 461 D C 0.868 177.404 176.300 0.393 0.000 1.128 461 D CA -0.088 54.074 54.000 0.269 0.000 0.884 461 D CB 1.317 42.235 40.800 0.197 0.000 1.194 461 D HN 0.833 nan 8.370 nan 0.000 0.441 462 K N 3.052 123.602 120.400 0.250 0.000 2.103 462 K HA -0.190 4.412 4.320 0.470 0.000 0.207 462 K C 1.619 178.370 176.600 0.253 0.000 1.048 462 K CA 1.380 57.822 56.287 0.259 0.000 0.930 462 K CB -0.073 32.502 32.500 0.126 0.000 0.716 462 K HN 0.445 nan 8.250 nan 0.000 0.444 463 A N 1.457 124.380 122.820 0.173 0.000 1.933 463 A HA -0.188 4.414 4.320 0.470 0.000 0.218 463 A C 1.560 179.210 177.584 0.110 0.000 1.175 463 A CA 2.007 54.113 52.037 0.115 0.000 0.628 463 A CB -0.515 18.528 19.000 0.072 0.000 0.814 463 A HN 0.422 nan 8.150 nan 0.000 0.444 464 D N -1.122 119.375 120.400 0.161 0.000 2.117 464 D HA -0.113 4.809 4.640 0.470 0.000 0.198 464 D C 1.585 177.892 176.300 0.011 0.000 0.982 464 D CA 1.091 55.158 54.000 0.112 0.000 0.828 464 D CB -0.496 40.434 40.800 0.216 0.000 0.967 464 D HN 0.475 nan 8.370 nan 0.000 0.464 465 F N 1.800 121.720 119.950 -0.050 0.000 2.126 465 F HA -0.180 4.629 4.527 0.470 0.000 0.299 465 F C 2.261 177.964 175.800 -0.161 0.000 1.096 465 F CA 1.548 59.414 58.000 -0.224 0.000 1.255 465 F CB 0.069 39.062 39.000 -0.012 0.000 0.997 465 F HN -0.085 nan 8.300 nan 0.000 0.479 466 E N -0.657 119.635 120.200 0.153 0.000 2.106 466 E HA -0.181 4.451 4.350 0.470 0.000 0.192 466 E C 1.901 178.475 176.600 -0.044 0.000 0.984 466 E CA 1.811 58.256 56.400 0.075 0.000 0.806 466 E CB -0.384 29.383 29.700 0.113 0.000 0.750 466 E HN 0.371 nan 8.360 nan 0.000 0.458 467 T N 1.885 116.391 114.554 -0.080 0.000 2.777 467 T HA -0.061 4.572 4.350 0.470 0.000 0.266 467 T C 2.011 176.573 174.700 -0.230 0.000 1.040 467 T CA 1.205 63.245 62.100 -0.100 0.000 1.141 467 T CB -0.156 68.658 68.868 -0.089 0.000 0.868 467 T HN 0.148 nan 8.240 nan 0.000 0.444 468 L N 0.675 121.637 121.223 -0.435 0.000 2.017 468 L HA -0.158 4.464 4.340 0.470 0.000 0.208 468 L C 2.895 179.177 176.870 -0.980 0.000 1.073 468 L CA 1.491 55.840 54.840 -0.819 0.000 0.745 468 L CB -0.611 40.918 42.059 -0.884 0.000 0.894 468 L HN 0.290 nan 8.230 nan 0.000 0.432 469 Q N -0.687 118.752 119.800 -0.603 0.000 2.061 469 Q HA -0.291 4.331 4.340 0.470 0.000 0.204 469 Q C 2.222 178.105 176.000 -0.194 0.000 0.984 469 Q CA 2.205 57.806 55.803 -0.336 0.000 0.846 469 Q CB -0.285 28.328 28.738 -0.209 0.000 0.902 469 Q HN 0.489 nan 8.270 nan 0.000 0.421 470 Y N 0.409 120.563 120.300 -0.244 0.000 2.181 470 Y HA -0.220 4.612 4.550 0.470 0.000 0.288 470 Y C 2.161 177.961 175.900 -0.167 0.000 1.146 470 Y CA 2.035 60.044 58.100 -0.152 0.000 1.164 470 Y CB -0.490 37.900 38.460 -0.116 0.000 0.982 470 Y HN 0.046 nan 8.280 nan 0.000 0.515 471 T N 0.843 115.189 114.554 -0.347 0.000 2.746 471 T HA -0.149 4.484 4.350 0.470 0.000 0.267 471 T C 1.500 175.993 174.700 -0.346 0.000 1.039 471 T CA 1.720 63.580 62.100 -0.400 0.000 1.142 471 T CB -0.532 68.070 68.868 -0.443 0.000 0.866 471 T HN 0.255 nan 8.240 nan 0.000 0.444 472 F N 1.463 121.248 119.950 -0.276 0.000 2.186 472 F HA 0.078 4.887 4.527 0.470 0.000 0.299 472 F C 2.464 178.113 175.800 -0.252 0.000 1.090 472 F CA 0.222 58.050 58.000 -0.286 0.000 1.307 472 F CB -0.886 37.951 39.000 -0.272 0.000 1.019 472 F HN 0.244 nan 8.300 nan 0.000 0.489 473 E N 0.285 120.441 120.200 -0.073 0.000 2.077 473 E HA -0.273 4.359 4.350 0.470 0.000 0.193 473 E C 2.404 178.910 176.600 -0.158 0.000 0.989 473 E CA 1.197 57.530 56.400 -0.112 0.000 0.800 473 E CB -0.003 29.623 29.700 -0.124 0.000 0.746 473 E HN 0.103 nan 8.360 nan 0.000 0.452 474 R N 0.109 120.435 120.500 -0.291 0.000 2.092 474 R HA -0.036 4.586 4.340 0.470 0.000 0.231 474 R C 2.238 178.516 176.300 -0.037 0.000 1.119 474 R CA 1.436 57.397 56.100 -0.231 0.000 0.970 474 R CB -0.190 29.853 30.300 -0.428 0.000 0.864 474 R HN 0.245 nan 8.270 nan 0.000 0.440 475 M N 0.130 119.706 119.600 -0.040 0.000 2.108 475 M HA -0.188 4.574 4.480 0.470 0.000 0.261 475 M C 1.947 178.294 176.300 0.078 0.000 1.066 475 M CA 1.888 57.202 55.300 0.022 0.000 1.107 475 M CB -0.187 32.176 32.600 -0.394 0.000 1.356 475 M HN 0.038 nan 8.290 nan 0.000 0.406 476 K N 0.131 120.521 120.400 -0.017 0.000 2.057 476 K HA -0.152 4.450 4.320 0.470 0.000 0.206 476 K C 1.842 178.464 176.600 0.037 0.000 1.050 476 K CA 1.433 57.724 56.287 0.007 0.000 0.935 476 K CB -0.271 32.212 32.500 -0.029 0.000 0.715 476 K HN 0.444 nan 8.250 nan 0.000 0.439 477 E N 0.792 121.004 120.200 0.020 0.000 2.038 477 E HA -0.163 4.469 4.350 0.470 0.000 0.195 477 E C 2.209 178.834 176.600 0.043 0.000 1.000 477 E CA 1.553 57.964 56.400 0.019 0.000 0.803 477 E CB -0.045 29.655 29.700 0.001 0.000 0.750 477 E HN 0.148 nan 8.360 nan 0.000 0.448 478 S N 0.650 116.404 115.700 0.091 0.000 2.370 478 S HA -0.231 4.521 4.470 0.470 0.000 0.226 478 S C 2.084 176.723 174.600 0.065 0.000 1.033 478 S CA 1.105 59.370 58.200 0.109 0.000 1.011 478 S CB -0.298 63.039 63.200 0.229 0.000 0.852 478 S HN 0.412 nan 8.310 nan 0.000 0.457 479 A N 2.155 125.060 122.820 0.142 0.000 1.855 479 A HA -0.156 4.446 4.320 0.470 0.000 0.215 479 A C 1.875 179.448 177.584 -0.019 0.000 1.191 479 A CA 1.678 53.756 52.037 0.068 0.000 0.613 479 A CB -0.763 18.359 19.000 0.203 0.000 0.829 479 A HN 0.364 nan 8.150 nan 0.000 0.442 480 D N -0.007 120.400 120.400 0.012 0.000 2.117 480 D HA -0.120 4.802 4.640 0.470 0.000 0.197 480 D C 1.881 178.163 176.300 -0.031 0.000 0.987 480 D CA 1.261 55.258 54.000 -0.006 0.000 0.829 480 D CB -0.314 40.490 40.800 0.007 0.000 0.961 480 D HN 0.526 nan 8.370 nan 0.000 0.460 481 I N 0.504 121.055 120.570 -0.031 0.000 2.252 481 I HA -0.204 4.248 4.170 0.470 0.000 0.245 481 I C 2.447 178.518 176.117 -0.077 0.000 1.102 481 I CA 0.549 61.823 61.300 -0.043 0.000 1.385 481 I CB -0.077 37.904 38.000 -0.031 0.000 1.064 481 I HN -0.047 nan 8.210 nan 0.000 0.414 482 L N 0.104 121.260 121.223 -0.111 0.000 2.046 482 L HA -0.216 4.406 4.340 0.470 0.000 0.208 482 L C 2.529 179.294 176.870 -0.175 0.000 1.077 482 L CA 1.239 55.976 54.840 -0.171 0.000 0.747 482 L CB -0.487 41.405 42.059 -0.279 0.000 0.896 482 L HN 0.264 nan 8.230 nan 0.000 0.432 483 L N -0.995 120.127 121.223 -0.169 0.000 2.081 483 L HA -0.250 4.372 4.340 0.470 0.000 0.212 483 L C 2.278 179.089 176.870 -0.100 0.000 1.080 483 L CA 1.142 55.890 54.840 -0.154 0.000 0.754 483 L CB -0.282 41.704 42.059 -0.121 0.000 0.893 483 L HN 0.379 nan 8.230 nan 0.000 0.433 484 M N -1.255 118.299 119.600 -0.077 0.000 2.428 484 M HA 0.073 4.835 4.480 0.470 0.000 0.239 484 M C 0.601 176.866 176.300 -0.059 0.000 1.121 484 M CA 0.149 55.416 55.300 -0.055 0.000 1.019 484 M CB -0.907 31.669 32.600 -0.039 0.000 1.485 484 M HN 0.167 nan 8.290 nan 0.000 0.484 485 N N 1.666 120.320 118.700 -0.076 0.000 2.520 485 N HA 0.039 5.061 4.740 0.470 0.000 0.273 485 N C 0.409 175.876 175.510 -0.071 0.000 1.155 485 N CA 0.746 53.751 53.050 -0.074 0.000 0.967 485 N CB 1.276 39.709 38.487 -0.091 0.000 1.092 485 N HN 0.192 nan 8.380 nan 0.000 0.457 486 T N -0.462 114.056 114.554 -0.060 0.000 3.040 486 T HA 0.116 4.748 4.350 0.470 0.000 0.266 486 T C 1.144 175.810 174.700 -0.056 0.000 1.005 486 T CA -0.307 61.760 62.100 -0.055 0.000 0.906 486 T CB 0.221 69.063 68.868 -0.043 0.000 1.082 486 T HN 0.614 nan 8.240 nan 0.000 0.531 487 E N 1.910 122.073 120.200 -0.062 0.000 2.072 487 E HA -0.061 4.572 4.350 0.470 0.000 0.190 487 E C 0.534 177.091 176.600 -0.072 0.000 0.982 487 E CA 0.624 56.987 56.400 -0.062 0.000 0.803 487 E CB 0.188 29.850 29.700 -0.063 0.000 0.755 487 E HN 0.347 nan 8.360 nan 0.000 0.453 488 N N 0.148 118.796 118.700 -0.086 0.000 2.762 488 N HA 0.092 5.114 4.740 0.470 0.000 0.252 488 N C -0.326 175.123 175.510 -0.101 0.000 1.269 488 N CA -0.103 52.887 53.050 -0.100 0.000 0.799 488 N CB 0.715 39.129 38.487 -0.121 0.000 1.173 488 N HN 0.002 nan 8.380 nan 0.000 0.516 489 K N 0.856 121.205 120.400 -0.085 0.000 2.063 489 K HA -0.080 4.523 4.320 0.470 0.000 0.208 489 K C -0.995 175.555 176.600 -0.083 0.000 1.048 489 K CA 1.485 57.725 56.287 -0.077 0.000 0.928 489 K CB -0.397 32.067 32.500 -0.059 0.000 0.713 489 K HN 0.365 nan 8.250 nan 0.000 0.442 490 P HA -0.172 nan 4.420 nan 0.000 0.216 490 P C 1.322 178.556 177.300 -0.109 0.000 1.150 490 P CA 0.841 63.885 63.100 -0.094 0.000 0.837 490 P CB 0.083 31.715 31.700 -0.114 0.000 0.786 491 L N -0.866 120.277 121.223 -0.133 0.000 2.046 491 L HA -0.138 4.484 4.340 0.470 0.000 0.208 491 L C 1.980 178.768 176.870 -0.136 0.000 1.077 491 L CA 1.999 56.752 54.840 -0.145 0.000 0.747 491 L CB -1.136 40.827 42.059 -0.160 0.000 0.896 491 L HN -0.146 nan 8.230 nan 0.000 0.432 492 I N -1.069 119.423 120.570 -0.131 0.000 2.315 492 I HA -0.185 4.267 4.170 0.470 0.000 0.248 492 I C 2.591 178.640 176.117 -0.114 0.000 1.117 492 I CA 1.004 62.218 61.300 -0.142 0.000 1.404 492 I CB -1.313 36.606 38.000 -0.135 0.000 1.071 492 I HN 0.115 nan 8.210 nan 0.000 0.419 493 V N 1.185 121.051 119.914 -0.079 0.000 2.287 493 V HA -0.287 4.115 4.120 0.470 0.000 0.248 493 V C 2.486 178.566 176.094 -0.023 0.000 1.053 493 V CA 1.837 64.111 62.300 -0.043 0.000 1.027 493 V CB -0.692 31.116 31.823 -0.025 0.000 0.646 493 V HN 0.430 nan 8.190 nan 0.000 0.447 494 E N 0.163 120.338 120.200 -0.041 0.000 2.058 494 E HA -0.216 4.416 4.350 0.470 0.000 0.194 494 E C 2.045 178.610 176.600 -0.059 0.000 0.997 494 E CA 1.949 58.324 56.400 -0.042 0.000 0.801 494 E CB -0.238 29.408 29.700 -0.090 0.000 0.746 494 E HN 0.836 nan 8.360 nan 0.000 0.450 495 I N -2.084 118.438 120.570 -0.081 0.000 3.603 495 I HA 0.060 4.512 4.170 0.470 0.000 0.297 495 I C 1.861 178.015 176.117 0.063 0.000 1.269 495 I CA 0.342 61.631 61.300 -0.018 0.000 1.361 495 I CB 0.013 37.933 38.000 -0.134 0.000 1.063 495 I HN -0.151 nan 8.210 nan 0.000 0.448 496 T N 2.777 117.305 114.554 -0.044 0.000 2.685 496 T HA -0.089 4.543 4.350 0.470 0.000 0.268 496 T C -0.363 174.244 174.700 -0.155 0.000 1.034 496 T CA 2.413 64.407 62.100 -0.176 0.000 1.149 496 T CB -1.076 67.697 68.868 -0.157 0.000 0.860 496 T HN 0.375 nan 8.240 nan 0.000 0.449 497 P HA -0.073 nan 4.420 nan 0.000 0.216 497 P C 1.309 178.544 177.300 -0.109 0.000 1.153 497 P CA 0.925 63.965 63.100 -0.099 0.000 0.848 497 P CB -0.160 31.329 31.700 -0.352 0.000 0.787 498 W N -0.717 120.584 121.300 0.002 0.000 2.388 498 W HA -0.083 4.858 4.660 0.469 0.000 0.294 498 W C 1.951 178.574 176.519 0.174 0.000 1.212 498 W CA 0.709 58.124 57.345 0.117 0.000 1.271 498 W CB -1.012 28.567 29.460 0.200 0.000 1.126 498 W HN -0.188 nan 8.180 nan 0.000 0.535 499 V N -0.123 119.861 119.914 0.116 0.000 2.343 499 V HA -0.311 4.091 4.120 0.470 0.000 0.247 499 V C 2.268 178.405 176.094 0.073 0.000 1.051 499 V CA 1.821 64.049 62.300 -0.120 0.000 1.036 499 V CB -1.048 30.490 31.823 -0.475 0.000 0.654 499 V HN 0.141 nan 8.190 nan 0.000 0.451 500 H N -0.344 118.762 119.070 0.060 0.000 2.352 500 H HA -0.190 4.648 4.556 0.470 0.000 0.299 500 H C 2.374 177.741 175.328 0.064 0.000 1.097 500 H CA 2.181 58.252 56.048 0.039 0.000 1.311 500 H CB -0.215 29.543 29.762 -0.006 0.000 1.377 500 H HN 0.412 nan 8.280 nan 0.000 0.504 501 Q N 0.064 119.983 119.800 0.198 0.000 2.119 501 Q HA -0.107 4.515 4.340 0.470 0.000 0.201 501 Q C 2.199 178.316 176.000 0.196 0.000 0.972 501 Q CA 1.073 56.955 55.803 0.131 0.000 0.847 501 Q CB -0.478 28.289 28.738 0.048 0.000 0.903 501 Q HN 0.346 nan 8.270 nan 0.000 0.433 502 F N 0.785 120.823 119.950 0.147 0.000 2.134 502 F HA -0.154 4.656 4.527 0.471 0.000 0.299 502 F C 2.087 177.937 175.800 0.084 0.000 1.097 502 F CA 1.871 59.974 58.000 0.171 0.000 1.264 502 F CB -0.156 39.073 39.000 0.382 0.000 1.001 502 F HN 0.028 nan 8.300 nan 0.000 0.479 503 K N 0.397 120.923 120.400 0.210 0.000 2.026 503 K HA -0.182 4.420 4.320 0.470 0.000 0.208 503 K C 2.159 178.719 176.600 -0.068 0.000 1.048 503 K CA 1.859 58.171 56.287 0.042 0.000 0.929 503 K CB -0.406 32.153 32.500 0.099 0.000 0.713 503 K HN 0.377 nan 8.250 nan 0.000 0.439 504 L N 0.526 121.725 121.223 -0.038 0.000 2.042 504 L HA -0.201 4.421 4.340 0.470 0.000 0.210 504 L C 2.439 179.193 176.870 -0.194 0.000 1.076 504 L CA 1.629 56.405 54.840 -0.108 0.000 0.749 504 L CB -0.692 41.326 42.059 -0.068 0.000 0.893 504 L HN 0.322 nan 8.230 nan 0.000 0.432 505 T N -0.055 114.391 114.554 -0.180 0.000 2.635 505 T HA -0.255 4.377 4.350 0.470 0.000 0.267 505 T C 1.982 176.428 174.700 -0.424 0.000 1.040 505 T CA 1.581 63.524 62.100 -0.263 0.000 1.156 505 T CB -0.316 68.436 68.868 -0.194 0.000 0.863 505 T HN 0.483 nan 8.240 nan 0.000 0.430 506 A N 1.448 124.018 122.820 -0.416 0.000 1.902 506 A HA -0.134 4.468 4.320 0.470 0.000 0.217 506 A C 2.219 179.531 177.584 -0.453 0.000 1.181 506 A CA 1.647 53.415 52.037 -0.447 0.000 0.623 506 A CB -0.564 18.249 19.000 -0.312 0.000 0.818 506 A HN 0.587 nan 8.150 nan 0.000 0.443 507 E N -0.988 119.013 120.200 -0.331 0.000 2.085 507 E HA -0.224 4.409 4.350 0.470 0.000 0.194 507 E C 2.050 178.393 176.600 -0.428 0.000 0.994 507 E CA 1.403 57.614 56.400 -0.315 0.000 0.801 507 E CB -0.260 29.291 29.700 -0.247 0.000 0.743 507 E HN 0.726 nan 8.360 nan 0.000 0.453 508 M N 0.379 119.704 119.600 -0.458 0.000 2.132 508 M HA -0.102 4.660 4.480 0.470 0.000 0.263 508 M C 2.247 178.216 176.300 -0.552 0.000 1.065 508 M CA 1.896 56.906 55.300 -0.483 0.000 1.122 508 M CB -0.228 32.118 32.600 -0.423 0.000 1.365 508 M HN 0.154 nan 8.290 nan 0.000 0.411 509 G N -0.002 108.303 108.800 -0.825 0.000 2.440 509 G HA2 -0.240 4.002 3.960 0.470 0.000 0.218 509 G HA3 -0.240 4.002 3.960 0.470 0.000 0.218 509 G C 1.246 175.668 174.900 -0.796 0.000 1.154 509 G CA 1.070 45.407 45.100 -1.272 0.000 0.767 509 G HN 0.590 nan 8.290 nan 0.000 0.552 510 E N 0.202 120.059 120.200 -0.571 0.000 2.085 510 E HA -0.127 4.505 4.350 0.470 0.000 0.194 510 E C 2.508 179.011 176.600 -0.162 0.000 0.994 510 E CA 1.057 57.339 56.400 -0.196 0.000 0.801 510 E CB -0.015 29.605 29.700 -0.134 0.000 0.743 510 E HN 0.378 nan 8.360 nan 0.000 0.453 511 E N 0.347 120.398 120.200 -0.248 0.000 2.107 511 E HA -0.101 4.531 4.350 0.470 0.000 0.191 511 E C 2.325 178.837 176.600 -0.146 0.000 0.982 511 E CA 0.509 56.785 56.400 -0.207 0.000 0.809 511 E CB -0.133 29.363 29.700 -0.340 0.000 0.756 511 E HN 0.125 nan 8.360 nan 0.000 0.459 512 V N 1.785 121.602 119.914 -0.161 0.000 2.407 512 V HA -0.217 4.185 4.120 0.470 0.000 0.248 512 V C 2.474 178.581 176.094 0.022 0.000 1.055 512 V CA 1.232 63.508 62.300 -0.039 0.000 1.049 512 V CB -0.475 31.328 31.823 -0.033 0.000 0.662 512 V HN 0.211 nan 8.190 nan 0.000 0.455 513 L N -0.592 120.614 121.223 -0.029 0.000 2.093 513 L HA -0.180 4.442 4.340 0.470 0.000 0.208 513 L C 2.530 179.560 176.870 0.266 0.000 1.085 513 L CA 1.580 56.439 54.840 0.031 0.000 0.755 513 L CB -0.605 41.290 42.059 -0.274 0.000 0.904 513 L HN 0.298 nan 8.230 nan 0.000 0.435 514 K N -0.254 120.257 120.400 0.186 0.000 2.147 514 K HA -0.131 4.471 4.320 0.470 0.000 0.205 514 K C 2.117 178.892 176.600 0.291 0.000 1.049 514 K CA 1.271 57.725 56.287 0.279 0.000 0.936 514 K CB -0.093 32.535 32.500 0.213 0.000 0.722 514 K HN 0.264 nan 8.250 nan 0.000 0.446 515 M N 0.112 119.806 119.600 0.158 0.000 2.175 515 M HA -0.151 4.611 4.480 0.470 0.000 0.264 515 M C 2.103 178.673 176.300 0.451 0.000 1.063 515 M CA 1.173 56.577 55.300 0.172 0.000 1.119 515 M CB -0.136 32.418 32.600 -0.077 0.000 1.377 515 M HN -0.076 nan 8.290 nan 0.000 0.415 516 V N 0.604 120.749 119.914 0.385 0.000 2.332 516 V HA -0.269 4.133 4.120 0.470 0.000 0.248 516 V C 2.048 178.413 176.094 0.451 0.000 1.055 516 V CA 1.954 64.505 62.300 0.418 0.000 1.038 516 V CB -0.696 31.286 31.823 0.265 0.000 0.651 516 V HN 0.492 nan 8.190 nan 0.000 0.450 517 E N 0.100 120.540 120.200 0.401 0.000 2.152 517 E HA 0.040 4.672 4.350 0.470 0.000 0.192 517 E C 1.452 178.253 176.600 0.335 0.000 0.983 517 E CA 0.497 57.079 56.400 0.305 0.000 0.818 517 E CB -0.253 29.604 29.700 0.261 0.000 0.758 517 E HN 0.652 nan 8.360 nan 0.000 0.467 518 G N 2.109 111.179 108.800 0.450 0.000 2.290 518 G HA2 -0.339 3.903 3.960 0.470 0.000 0.270 518 G HA3 -0.339 3.903 3.960 0.470 0.000 0.270 518 G C 0.361 175.489 174.900 0.380 0.000 0.891 518 G CA 0.838 46.252 45.100 0.522 0.000 1.321 518 G HN 0.219 nan 8.290 nan 0.000 0.425 519 R N 0.738 121.433 120.500 0.325 0.000 2.070 519 R HA -0.032 4.591 4.340 0.470 0.000 0.232 519 R C 1.415 177.832 176.300 0.196 0.000 1.138 519 R CA 2.015 58.209 56.100 0.156 0.000 0.936 519 R CB -0.072 30.193 30.300 -0.057 0.000 0.839 519 R HN 0.847 nan 8.270 nan 0.000 0.429 520 N N -2.222 116.638 118.700 0.267 0.000 2.853 520 N HA 0.023 5.046 4.740 0.470 0.000 0.258 520 N C -0.207 175.463 175.510 0.267 0.000 1.444 520 N CA -0.796 52.399 53.050 0.242 0.000 0.837 520 N CB 0.866 39.454 38.487 0.170 0.000 1.489 520 N HN -0.063 nan 8.380 nan 0.000 0.529 521 E N -0.147 120.134 120.200 0.135 0.000 2.085 521 E HA -0.261 4.371 4.350 0.470 0.000 0.194 521 E C 1.248 177.927 176.600 0.130 0.000 0.994 521 E CA 1.812 58.205 56.400 -0.013 0.000 0.801 521 E CB -0.081 29.418 29.700 -0.335 0.000 0.743 521 E HN 0.553 nan 8.360 nan 0.000 0.453 522 S N -0.836 114.944 115.700 0.134 0.000 2.356 522 S HA -0.217 4.535 4.470 0.470 0.000 0.223 522 S C 1.940 176.643 174.600 0.172 0.000 1.032 522 S CA 1.275 59.554 58.200 0.131 0.000 1.005 522 S CB -0.570 62.702 63.200 0.121 0.000 0.867 522 S HN 0.555 nan 8.310 nan 0.000 0.449 523 Y N 1.010 121.376 120.300 0.109 0.000 2.145 523 Y HA -0.100 4.732 4.550 0.470 0.000 0.286 523 Y C 1.979 177.957 175.900 0.129 0.000 1.145 523 Y CA 1.926 60.093 58.100 0.111 0.000 1.148 523 Y CB -0.907 37.628 38.460 0.126 0.000 0.981 523 Y HN 0.423 nan 8.280 nan 0.000 0.507 524 F N 0.012 120.004 119.950 0.070 0.000 2.126 524 F HA -0.271 4.538 4.527 0.470 0.000 0.299 524 F C 1.951 177.648 175.800 -0.172 0.000 1.096 524 F CA 1.813 59.784 58.000 -0.049 0.000 1.255 524 F CB -0.452 38.550 39.000 0.003 0.000 0.997 524 F HN 0.038 nan 8.300 nan 0.000 0.479 525 L N -0.287 120.960 121.223 0.039 0.000 2.141 525 L HA -0.169 4.453 4.340 0.470 0.000 0.209 525 L C 2.589 179.434 176.870 -0.041 0.000 1.094 525 L CA 1.132 55.950 54.840 -0.037 0.000 0.763 525 L CB -0.552 41.508 42.059 0.002 0.000 0.908 525 L HN 0.053 nan 8.230 nan 0.000 0.437 526 R N -0.214 120.231 120.500 -0.093 0.000 2.081 526 R HA -0.124 4.498 4.340 0.470 0.000 0.235 526 R C 2.327 178.526 176.300 -0.167 0.000 1.131 526 R CA 1.027 57.054 56.100 -0.122 0.000 0.960 526 R CB -0.072 30.138 30.300 -0.150 0.000 0.856 526 R HN 0.190 nan 8.270 nan 0.000 0.436 527 K N -0.148 120.072 120.400 -0.300 0.000 2.062 527 K HA -0.157 4.445 4.320 0.470 0.000 0.205 527 K C 1.940 178.415 176.600 -0.208 0.000 1.051 527 K CA 1.176 57.291 56.287 -0.285 0.000 0.941 527 K CB -0.511 31.738 32.500 -0.420 0.000 0.719 527 K HN 0.255 nan 8.250 nan 0.000 0.440 528 Y N 2.657 122.724 120.300 -0.389 0.000 2.128 528 Y HA -0.251 4.581 4.550 0.470 0.000 0.284 528 Y C 1.690 177.527 175.900 -0.106 0.000 1.154 528 Y CA 1.904 59.856 58.100 -0.246 0.000 1.149 528 Y CB -0.479 37.773 38.460 -0.346 0.000 0.976 528 Y HN 0.187 nan 8.280 nan 0.000 0.505 529 N N -1.428 117.239 118.700 -0.055 0.000 2.166 529 N HA -0.224 4.798 4.740 0.470 0.000 0.186 529 N C 1.829 177.265 175.510 -0.123 0.000 1.019 529 N CA 0.998 53.983 53.050 -0.108 0.000 0.856 529 N CB -0.402 38.078 38.487 -0.012 0.000 0.993 529 N HN 0.537 nan 8.380 nan 0.000 0.426 530 H N 0.385 119.323 119.070 -0.221 0.000 2.321 530 H HA -0.061 4.777 4.556 0.470 0.000 0.300 530 H C 1.950 177.113 175.328 -0.276 0.000 1.087 530 H CA 0.986 56.901 56.048 -0.222 0.000 1.319 530 H CB 0.205 29.846 29.762 -0.201 0.000 1.379 530 H HN -0.013 nan 8.280 nan 0.000 0.501 531 V N 1.456 121.196 119.914 -0.291 0.000 2.332 531 V HA -0.265 4.137 4.120 0.470 0.000 0.248 531 V C 2.404 178.211 176.094 -0.478 0.000 1.055 531 V CA 1.706 63.733 62.300 -0.456 0.000 1.038 531 V CB -0.364 31.144 31.823 -0.525 0.000 0.651 531 V HN 0.387 nan 8.190 nan 0.000 0.450 532 K N 0.537 120.651 120.400 -0.476 0.000 2.063 532 K HA -0.107 4.495 4.320 0.470 0.000 0.208 532 K C 2.274 178.689 176.600 -0.309 0.000 1.048 532 K CA 1.698 57.746 56.287 -0.399 0.000 0.928 532 K CB -0.971 31.303 32.500 -0.376 0.000 0.713 532 K HN 0.500 nan 8.250 nan 0.000 0.442 533 A N 1.254 123.924 122.820 -0.249 0.000 1.898 533 A HA -0.091 4.511 4.320 0.470 0.000 0.216 533 A C 2.363 179.820 177.584 -0.213 0.000 1.181 533 A CA 1.137 53.047 52.037 -0.213 0.000 0.620 533 A CB -0.598 18.332 19.000 -0.118 0.000 0.819 533 A HN 0.189 nan 8.150 nan 0.000 0.442 534 L N -0.895 120.198 121.223 -0.217 0.000 2.083 534 L HA -0.247 4.375 4.340 0.470 0.000 0.209 534 L C 2.857 179.602 176.870 -0.210 0.000 1.083 534 L CA 1.454 56.161 54.840 -0.223 0.000 0.752 534 L CB -0.605 41.272 42.059 -0.305 0.000 0.899 534 L HN 0.477 nan 8.230 nan 0.000 0.433 535 Q N -0.344 119.307 119.800 -0.247 0.000 2.096 535 Q HA -0.281 4.341 4.340 0.470 0.000 0.204 535 Q C 2.289 178.231 176.000 -0.097 0.000 0.982 535 Q CA 1.728 57.428 55.803 -0.172 0.000 0.850 535 Q CB -0.122 28.501 28.738 -0.191 0.000 0.901 535 Q HN 0.583 nan 8.270 nan 0.000 0.422 536 Q N 0.091 119.728 119.800 -0.272 0.000 2.079 536 Q HA -0.175 4.447 4.340 0.470 0.000 0.200 536 Q C 2.105 178.035 176.000 -0.116 0.000 0.974 536 Q CA 1.042 56.571 55.803 -0.456 0.000 0.840 536 Q CB 0.019 28.264 28.738 -0.822 0.000 0.898 536 Q HN 0.433 nan 8.270 nan 0.000 0.430 537 Q N 0.070 119.799 119.800 -0.118 0.000 2.135 537 Q HA -0.154 4.468 4.340 0.470 0.000 0.204 537 Q C 2.096 178.127 176.000 0.052 0.000 0.981 537 Q CA 1.264 57.045 55.803 -0.037 0.000 0.856 537 Q CB -0.091 28.594 28.738 -0.088 0.000 0.902 537 Q HN 0.463 nan 8.270 nan 0.000 0.425 538 M N -0.536 119.075 119.600 0.019 0.000 2.117 538 M HA -0.161 4.601 4.480 0.470 0.000 0.262 538 M C 2.012 178.359 176.300 0.077 0.000 1.065 538 M CA 1.312 56.628 55.300 0.026 0.000 1.114 538 M CB -0.383 32.212 32.600 -0.009 0.000 1.361 538 M HN 0.181 nan 8.290 nan 0.000 0.408 539 F N 0.502 120.461 119.950 0.016 0.000 2.091 539 F HA -0.327 4.483 4.527 0.471 0.000 0.299 539 F C 2.432 178.265 175.800 0.054 0.000 1.103 539 F CA 1.982 60.020 58.000 0.063 0.000 1.228 539 F CB -0.698 38.431 39.000 0.214 0.000 0.984 539 F HN 0.105 nan 8.300 nan 0.000 0.477 540 Y N 0.811 121.136 120.300 0.041 0.000 2.128 540 Y HA -0.257 4.576 4.550 0.471 0.000 0.284 540 Y C 2.181 177.978 175.900 -0.172 0.000 1.154 540 Y CA 2.173 60.225 58.100 -0.081 0.000 1.149 540 Y CB -0.645 37.800 38.460 -0.025 0.000 0.976 540 Y HN 0.162 nan 8.280 nan 0.000 0.505 541 I N 0.146 120.632 120.570 -0.140 0.000 2.226 541 I HA -0.290 4.162 4.170 0.470 0.000 0.245 541 I C 2.036 177.944 176.117 -0.348 0.000 1.100 541 I CA 1.944 63.084 61.300 -0.267 0.000 1.374 541 I CB -0.522 37.410 38.000 -0.114 0.000 1.057 541 I HN 0.237 nan 8.210 nan 0.000 0.413 542 D N 0.172 120.387 120.400 -0.309 0.000 2.264 542 D HA -0.171 4.751 4.640 0.470 0.000 0.208 542 D C 2.098 178.162 176.300 -0.394 0.000 0.966 542 D CA 1.032 54.838 54.000 -0.324 0.000 0.864 542 D CB 0.186 40.833 40.800 -0.255 0.000 0.933 542 D HN 0.211 nan 8.370 nan 0.000 0.499 543 Q N -1.308 118.184 119.800 -0.513 0.000 2.396 543 Q HA 0.087 4.709 4.340 0.470 0.000 0.209 543 Q C 1.863 177.619 176.000 -0.407 0.000 0.906 543 Q CA 1.047 56.558 55.803 -0.486 0.000 0.927 543 Q CB 0.584 28.950 28.738 -0.619 0.000 1.069 543 Q HN 0.489 nan 8.270 nan 0.000 0.523 544 T N -3.914 110.344 114.554 -0.493 0.000 2.990 544 T HA 0.249 4.881 4.350 0.470 0.000 0.249 544 T C 0.983 175.488 174.700 -0.324 0.000 1.039 544 T CA -0.178 61.646 62.100 -0.460 0.000 1.036 544 T CB 0.375 68.779 68.868 -0.773 0.000 0.994 544 T HN -0.134 nan 8.240 nan 0.000 0.489 545 S N 2.533 118.036 115.700 -0.328 0.000 2.565 545 S HA 0.530 5.282 4.470 0.470 0.000 0.290 545 S C 0.016 174.467 174.600 -0.248 0.000 1.150 545 S CA -0.502 57.535 58.200 -0.272 0.000 1.058 545 S CB 1.018 64.025 63.200 -0.321 0.000 1.032 545 S HN 0.582 nan 8.310 nan 0.000 0.510 546 N N 1.961 120.559 118.700 -0.170 0.000 2.714 546 N HA -0.164 4.858 4.740 0.470 0.000 0.253 546 N C -0.869 174.604 175.510 -0.062 0.000 1.024 546 N CA 0.343 53.344 53.050 -0.081 0.000 0.726 546 N CB -0.668 37.736 38.487 -0.139 0.000 0.908 546 N HN 0.436 nan 8.380 nan 0.000 0.542 547 Q N 0.863 120.623 119.800 -0.068 0.000 2.844 547 Q HA 0.159 4.781 4.340 0.470 0.000 0.235 547 Q C 0.150 176.126 176.000 -0.041 0.000 1.336 547 Q CA -0.204 55.554 55.803 -0.075 0.000 1.026 547 Q CB -0.504 28.176 28.738 -0.095 0.000 1.513 547 Q HN 0.759 nan 8.270 nan 0.000 0.577 548 N N -0.723 117.970 118.700 -0.013 0.000 2.476 548 N HA 0.330 5.352 4.740 0.470 0.000 0.275 548 N C -2.079 173.362 175.510 -0.116 0.000 1.190 548 N CA -1.396 51.651 53.050 -0.006 0.000 0.977 548 N CB 0.636 39.186 38.487 0.104 0.000 1.200 548 N HN -0.136 nan 8.380 nan 0.000 0.515 549 P HA -0.034 nan 4.420 nan 0.000 0.226 549 P C -0.180 176.714 177.300 -0.677 0.000 1.153 549 P CA 1.188 63.931 63.100 -0.596 0.000 0.777 549 P CB -0.032 31.101 31.700 -0.946 0.000 0.794 550 Y N -1.369 118.944 120.300 0.022 0.000 2.569 550 Y HA 0.268 5.100 4.550 0.470 0.000 0.278 550 Y C 0.778 176.697 175.900 0.032 0.000 1.130 550 Y CA 0.167 58.281 58.100 0.024 0.000 1.280 550 Y CB -0.348 38.131 38.460 0.031 0.000 1.379 550 Y HN -0.235 nan 8.280 nan 0.000 0.508 551 Q N 1.319 121.238 119.800 0.198 0.000 3.064 551 Q HA 0.307 4.929 4.340 0.470 0.000 0.258 551 Q C -2.858 173.199 176.000 0.095 0.000 0.972 551 Q CA -2.115 53.770 55.803 0.137 0.000 0.761 551 Q CB 1.426 30.263 28.738 0.165 0.000 1.281 551 Q HN 0.059 nan 8.270 nan 0.000 0.455 552 P HA 0.360 nan 4.420 nan 0.000 0.272 552 P C 0.489 177.758 177.300 -0.051 0.000 1.223 552 P CA 0.726 63.815 63.100 -0.020 0.000 0.784 552 P CB 1.279 32.941 31.700 -0.063 0.000 0.923 553 G N 0.371 109.105 108.800 -0.109 0.000 2.500 553 G HA2 -0.009 4.233 3.960 0.470 0.000 0.209 553 G HA3 -0.009 4.233 3.960 0.470 0.000 0.209 553 G C -1.564 173.173 174.900 -0.272 0.000 1.283 553 G CA -0.411 44.569 45.100 -0.200 0.000 0.960 553 G HN 0.521 nan 8.290 nan 0.000 0.528 554 V N 1.534 121.241 119.914 -0.345 0.000 2.488 554 V HA 0.614 5.016 4.120 0.470 0.000 0.293 554 V C -0.372 175.559 176.094 -0.271 0.000 1.027 554 V CA -0.994 60.979 62.300 -0.546 0.000 0.862 554 V CB 1.634 32.959 31.823 -0.830 0.000 1.008 554 V HN 0.743 nan 8.190 nan 0.000 0.428 555 K N 2.132 122.446 120.400 -0.142 0.000 2.259 555 K HA 0.833 5.435 4.320 0.470 0.000 0.252 555 K C -0.545 176.078 176.600 0.037 0.000 0.936 555 K CA -0.542 55.667 56.287 -0.130 0.000 0.810 555 K CB 2.623 34.890 32.500 -0.388 0.000 1.143 555 K HN 0.685 nan 8.250 nan 0.000 0.427 556 T N -0.870 113.738 114.554 0.090 0.000 2.889 556 T HA 0.463 5.095 4.350 0.470 0.000 0.315 556 T C -1.035 173.773 174.700 0.180 0.000 1.291 556 T CA 0.340 62.561 62.100 0.202 0.000 1.028 556 T CB 0.958 70.043 68.868 0.361 0.000 1.235 556 T HN 0.690 nan 8.240 nan 0.000 0.491 557 A N 1.825 124.776 122.820 0.218 0.000 2.745 557 A HA -0.169 4.433 4.320 0.470 0.000 0.296 557 A C 1.325 178.998 177.584 0.147 0.000 1.500 557 A CA 2.076 54.234 52.037 0.203 0.000 0.766 557 A CB -2.694 16.404 19.000 0.164 0.000 1.030 557 A HN 1.625 nan 8.150 nan 0.000 0.489 558 T N -2.829 111.826 114.554 0.167 0.000 3.014 558 T HA 0.017 4.649 4.350 0.470 0.000 0.263 558 T C 1.657 176.444 174.700 0.145 0.000 1.078 558 T CA 1.226 63.422 62.100 0.160 0.000 1.135 558 T CB -0.061 68.951 68.868 0.240 0.000 0.895 558 T HN 0.688 nan 8.240 nan 0.000 0.480 559 R N 0.294 120.882 120.500 0.147 0.000 2.075 559 R HA 0.118 4.740 4.340 0.470 0.000 0.226 559 R C 1.712 178.078 176.300 0.109 0.000 1.114 559 R CA 1.142 57.316 56.100 0.123 0.000 0.972 559 R CB 0.082 30.454 30.300 0.119 0.000 0.869 559 R HN 0.364 nan 8.270 nan 0.000 0.437 560 V N -0.605 119.377 119.914 0.115 0.000 3.029 560 V HA 0.046 4.448 4.120 0.470 0.000 0.230 560 V C 1.940 178.087 176.094 0.088 0.000 1.254 560 V CA 0.262 62.623 62.300 0.101 0.000 1.276 560 V CB 0.076 31.963 31.823 0.107 0.000 1.080 560 V HN 0.156 nan 8.190 nan 0.000 0.495 561 I N 0.446 121.065 120.570 0.081 0.000 2.233 561 I HA -0.161 4.291 4.170 0.470 0.000 0.243 561 I C 2.529 178.675 176.117 0.047 0.000 1.093 561 I CA 1.450 62.787 61.300 0.062 0.000 1.380 561 I CB -0.205 37.802 38.000 0.012 0.000 1.067 561 I HN 0.229 nan 8.210 nan 0.000 0.413 562 K N 1.265 121.687 120.400 0.037 0.000 2.057 562 K HA -0.119 4.483 4.320 0.470 0.000 0.207 562 K C -0.725 175.897 176.600 0.037 0.000 1.049 562 K CA 1.722 58.018 56.287 0.014 0.000 0.931 562 K CB -1.373 31.144 32.500 0.027 0.000 0.714 562 K HN 0.120 nan 8.250 nan 0.000 0.440 563 P HA -0.138 nan 4.420 nan 0.000 0.215 563 P C 1.307 178.664 177.300 0.096 0.000 1.153 563 P CA 0.952 64.100 63.100 0.081 0.000 0.853 563 P CB -0.035 31.718 31.700 0.087 0.000 0.788 564 L N -0.754 120.529 121.223 0.101 0.000 2.012 564 L HA -0.163 4.459 4.340 0.470 0.000 0.210 564 L C 2.209 179.155 176.870 0.127 0.000 1.073 564 L CA 1.890 56.808 54.840 0.131 0.000 0.748 564 L CB -1.214 40.919 42.059 0.123 0.000 0.891 564 L HN -0.154 nan 8.230 nan 0.000 0.431 565 I N -0.096 120.514 120.570 0.067 0.000 2.127 565 I HA -0.305 4.147 4.170 0.470 0.000 0.241 565 I C 2.161 178.320 176.117 0.071 0.000 1.075 565 I CA 1.600 62.904 61.300 0.008 0.000 1.334 565 I CB -0.648 37.269 38.000 -0.139 0.000 1.040 565 I HN 0.321 nan 8.210 nan 0.000 0.405 566 D N 0.670 121.110 120.400 0.067 0.000 2.104 566 D HA -0.155 4.767 4.640 0.470 0.000 0.194 566 D C 2.382 178.799 176.300 0.194 0.000 0.994 566 D CA 1.334 55.405 54.000 0.118 0.000 0.830 566 D CB -0.245 40.604 40.800 0.082 0.000 0.959 566 D HN 0.270 nan 8.370 nan 0.000 0.452 567 R N -0.080 120.516 120.500 0.160 0.000 2.092 567 R HA -0.021 4.601 4.340 0.470 0.000 0.231 567 R C 2.320 178.738 176.300 0.196 0.000 1.119 567 R CA 1.296 57.491 56.100 0.158 0.000 0.970 567 R CB -0.387 29.996 30.300 0.139 0.000 0.864 567 R HN 0.125 nan 8.270 nan 0.000 0.440 568 T N 1.098 115.797 114.554 0.242 0.000 2.746 568 T HA -0.164 4.468 4.350 0.470 0.000 0.267 568 T C 1.365 176.241 174.700 0.293 0.000 1.039 568 T CA 1.329 63.610 62.100 0.301 0.000 1.142 568 T CB -0.321 68.709 68.868 0.270 0.000 0.866 568 T HN 0.180 nan 8.240 nan 0.000 0.444 569 F N 2.421 122.437 119.950 0.110 0.000 2.095 569 F HA -0.057 4.752 4.527 0.470 0.000 0.298 569 F C 2.459 178.331 175.800 0.121 0.000 1.104 569 F CA 1.139 59.193 58.000 0.090 0.000 1.232 569 F CB -0.771 38.237 39.000 0.014 0.000 0.987 569 F HN 0.141 nan 8.300 nan 0.000 0.475 570 A N -0.678 122.166 122.820 0.040 0.000 1.933 570 A HA -0.153 4.449 4.320 0.470 0.000 0.218 570 A C 2.178 179.675 177.584 -0.146 0.000 1.175 570 A CA 2.212 54.203 52.037 -0.077 0.000 0.628 570 A CB -1.390 17.645 19.000 0.059 0.000 0.814 570 A HN 0.477 nan 8.150 nan 0.000 0.444 571 T N -1.078 113.414 114.554 -0.104 0.000 2.770 571 T HA -0.093 4.539 4.350 0.470 0.000 0.263 571 T C 1.847 176.242 174.700 -0.510 0.000 1.039 571 T CA 1.431 63.322 62.100 -0.349 0.000 1.142 571 T CB -0.405 68.345 68.868 -0.196 0.000 0.868 571 T HN 0.176 nan 8.240 nan 0.000 0.435 572 V N 1.360 121.274 119.914 0.000 0.000 2.667 572 V HA -0.080 4.322 4.120 0.470 0.000 0.252 572 V C 2.360 178.600 176.094 0.244 0.000 1.065 572 V CA 1.208 63.665 62.300 0.261 0.000 1.083 572 V CB -0.339 31.842 31.823 0.596 0.000 0.692 572 V HN 0.318 nan 8.190 nan 0.000 0.468 573 V N 0.334 120.270 119.914 0.038 0.000 2.453 573 V HA -0.216 4.186 4.120 0.470 0.000 0.247 573 V C 2.438 178.566 176.094 0.057 0.000 1.048 573 V CA 2.324 64.653 62.300 0.048 0.000 1.049 573 V CB -0.702 30.973 31.823 -0.247 0.000 0.672 573 V HN 0.608 nan 8.190 nan 0.000 0.457 574 K N -0.112 120.246 120.400 -0.069 0.000 2.032 574 K HA -0.208 4.394 4.320 0.470 0.000 0.209 574 K C 2.160 178.817 176.600 0.096 0.000 1.048 574 K CA 1.952 58.212 56.287 -0.045 0.000 0.927 574 K CB -0.276 32.125 32.500 -0.166 0.000 0.712 574 K HN 0.345 nan 8.250 nan 0.000 0.441 575 F N 0.556 120.524 119.950 0.029 0.000 2.134 575 F HA -0.107 4.702 4.527 0.470 0.000 0.299 575 F C 2.290 178.096 175.800 0.009 0.000 1.097 575 F CA 0.566 58.562 58.000 -0.007 0.000 1.264 575 F CB -1.256 37.736 39.000 -0.013 0.000 1.001 575 F HN 0.060 nan 8.300 nan 0.000 0.479 576 F N 1.469 121.466 119.950 0.079 0.000 2.134 576 F HA -0.248 4.561 4.527 0.470 0.000 0.299 576 F C 2.188 178.012 175.800 0.040 0.000 1.097 576 F CA 1.650 59.618 58.000 -0.052 0.000 1.264 576 F CB -0.486 38.217 39.000 -0.495 0.000 1.001 576 F HN -0.135 nan 8.300 nan 0.000 0.479 577 N N 0.401 119.213 118.700 0.186 0.000 2.223 577 N HA -0.169 4.853 4.740 0.470 0.000 0.185 577 N C 1.738 177.203 175.510 -0.074 0.000 1.016 577 N CA 1.446 54.522 53.050 0.043 0.000 0.863 577 N CB -0.418 38.100 38.487 0.052 0.000 0.983 577 N HN 0.538 nan 8.380 nan 0.000 0.429 578 Q N 0.381 120.158 119.800 -0.038 0.000 2.020 578 Q HA -0.045 4.577 4.340 0.470 0.000 0.198 578 Q C 1.979 177.864 176.000 -0.191 0.000 0.974 578 Q CA 1.129 56.883 55.803 -0.082 0.000 0.829 578 Q CB -0.059 28.663 28.738 -0.026 0.000 0.894 578 Q HN 0.288 nan 8.270 nan 0.000 0.433 579 K N 0.031 120.267 120.400 -0.274 0.000 2.148 579 K HA -0.094 4.508 4.320 0.470 0.000 0.204 579 K C 0.709 176.835 176.600 -0.790 0.000 1.050 579 K CA 1.039 57.008 56.287 -0.531 0.000 0.942 579 K CB 0.172 32.293 32.500 -0.632 0.000 0.724 579 K HN 0.088 nan 8.250 nan 0.000 0.446 580 F N 0.845 120.500 119.950 -0.493 0.000 2.654 580 F HA 0.229 5.038 4.527 0.470 0.000 0.303 580 F C 0.075 175.669 175.800 -0.343 0.000 1.099 580 F CA -0.422 57.279 58.000 -0.499 0.000 1.270 580 F CB -0.097 38.364 39.000 -0.899 0.000 1.024 580 F HN 0.082 nan 8.300 nan 0.000 0.548 581 N N 1.474 120.064 118.700 -0.183 0.000 2.686 581 N HA -0.208 4.814 4.740 0.470 0.000 0.261 581 N C -0.348 175.023 175.510 -0.230 0.000 1.001 581 N CA 0.335 53.280 53.050 -0.175 0.000 0.764 581 N CB -0.499 37.919 38.487 -0.115 0.000 0.898 581 N HN 0.349 nan 8.380 nan 0.000 0.544 582 A N 0.639 123.308 122.820 -0.252 0.000 2.309 582 A HA 0.645 5.247 4.320 0.470 0.000 0.317 582 A C -0.253 177.070 177.584 -0.435 0.000 1.134 582 A CA -0.404 51.504 52.037 -0.215 0.000 0.866 582 A CB 0.784 19.840 19.000 0.094 0.000 1.329 582 A HN 0.603 nan 8.150 nan 0.000 0.477 583 H N -0.249 118.878 119.070 0.094 0.000 2.651 583 H HA 0.343 5.181 4.556 0.470 0.000 0.241 583 H C -0.786 174.582 175.328 0.067 0.000 1.225 583 H CA -0.359 55.733 56.048 0.073 0.000 0.942 583 H CB 0.037 29.835 29.762 0.060 0.000 1.996 583 H HN 0.372 nan 8.280 nan 0.000 0.600 584 L N 1.182 122.464 121.223 0.098 0.000 2.490 584 L HA -0.010 4.612 4.340 0.470 0.000 0.274 584 L C 0.591 177.540 176.870 0.132 0.000 1.201 584 L CA 0.125 54.968 54.840 0.005 0.000 0.869 584 L CB 0.391 42.254 42.059 -0.327 0.000 1.123 584 L HN 0.383 nan 8.230 nan 0.000 0.484 585 D N 2.254 122.803 120.400 0.249 0.000 2.383 585 D HA 0.186 5.108 4.640 0.470 0.000 0.252 585 D C 0.403 176.891 176.300 0.312 0.000 1.166 585 D CA 0.008 54.160 54.000 0.254 0.000 0.879 585 D CB 1.698 42.646 40.800 0.247 0.000 1.164 585 D HN 0.572 nan 8.370 nan 0.000 0.462 586 A N 3.161 126.100 122.820 0.200 0.000 2.345 586 A HA 0.156 4.758 4.320 0.470 0.000 0.225 586 A C 0.915 178.674 177.584 0.291 0.000 1.243 586 A CA -0.019 52.108 52.037 0.152 0.000 0.875 586 A CB -0.551 18.460 19.000 0.018 0.000 0.929 586 A HN 0.609 nan 8.150 nan 0.000 0.502 587 T N -1.834 112.878 114.554 0.263 0.000 2.932 587 T HA 0.267 4.899 4.350 0.470 0.000 0.312 587 T C 1.042 175.880 174.700 0.230 0.000 1.071 587 T CA 0.686 62.904 62.100 0.197 0.000 1.128 587 T CB 0.973 69.906 68.868 0.109 0.000 0.984 587 T HN 0.418 nan 8.240 nan 0.000 0.549 588 T N -1.831 112.806 114.554 0.138 0.000 2.990 588 T HA 0.212 4.844 4.350 0.470 0.000 0.250 588 T C 0.019 174.700 174.700 -0.032 0.000 1.041 588 T CA -0.233 61.895 62.100 0.047 0.000 1.010 588 T CB 0.216 69.142 68.868 0.097 0.000 1.003 588 T HN 0.621 nan 8.240 nan 0.000 0.499 589 D N 1.041 121.448 120.400 0.011 0.000 2.256 589 D HA 0.292 5.214 4.640 0.470 0.000 0.246 589 D C -1.332 174.978 176.300 0.016 0.000 1.042 589 D CA -0.574 53.440 54.000 0.023 0.000 0.841 589 D CB 1.694 42.522 40.800 0.047 0.000 1.223 589 D HN 0.205 nan 8.370 nan 0.000 0.470 590 Y N 2.130 122.361 120.300 -0.115 0.000 2.425 590 Y HA 0.269 5.101 4.550 0.470 0.000 0.331 590 Y C -0.508 175.145 175.900 -0.411 0.000 1.157 590 Y CA -0.184 57.769 58.100 -0.246 0.000 1.372 590 Y CB 0.661 38.956 38.460 -0.275 0.000 1.253 590 Y HN 0.245 nan 8.280 nan 0.000 0.536 591 M N 10.204 129.126 119.600 -1.129 0.000 2.165 591 M HA 0.395 5.157 4.480 0.470 0.000 0.283 591 M C -2.333 173.208 176.300 -1.264 0.000 0.978 591 M CA -2.502 52.150 55.300 -1.080 0.000 0.948 591 M CB 1.768 34.095 32.600 -0.455 0.000 1.599 591 M HN 0.382 nan 8.290 nan 0.000 0.450 592 P HA 0.004 nan 4.420 nan 0.000 0.225 592 P C -0.331 176.661 177.300 -0.512 0.000 1.156 592 P CA 1.088 63.678 63.100 -0.850 0.000 0.787 592 P CB 0.020 31.328 31.700 -0.653 0.000 0.802 593 H N 0.616 119.535 119.070 -0.252 0.000 2.488 593 H HA 0.456 5.294 4.556 0.470 0.000 0.347 593 H C 0.381 175.621 175.328 -0.146 0.000 1.174 593 H CA -0.242 55.716 56.048 -0.149 0.000 1.307 593 H CB 1.013 30.713 29.762 -0.103 0.000 1.517 593 H HN -0.008 nan 8.280 nan 0.000 0.554 594 K N 1.023 121.444 120.400 0.036 0.000 2.281 594 K HA 0.504 5.106 4.320 0.470 0.000 0.242 594 K C -0.079 176.527 176.600 0.011 0.000 0.971 594 K CA -0.739 55.547 56.287 -0.001 0.000 0.834 594 K CB 2.513 35.015 32.500 0.003 0.000 1.181 594 K HN 0.317 nan 8.250 nan 0.000 0.435 605 L N 2.684 123.910 121.223 0.005 0.000 2.461 605 L HA 0.338 4.961 4.340 0.470 0.000 0.272 605 L C -1.816 175.058 176.870 0.006 0.000 1.197 605 L CA -1.183 53.662 54.840 0.009 0.000 0.836 605 L CB -0.009 42.052 42.059 0.003 0.000 1.105 605 L HN 0.111 nan 8.230 nan 0.000 0.477 606 P HA 0.265 nan 4.420 nan 0.000 0.284 606 P C -0.556 176.751 177.300 0.012 0.000 1.253 606 P CA -0.517 62.591 63.100 0.012 0.000 0.800 606 P CB 0.868 32.581 31.700 0.023 0.000 0.961 607 L N 2.194 123.420 121.223 0.005 0.000 2.476 607 L HA 0.174 4.796 4.340 0.470 0.000 0.264 607 L C 1.067 177.963 176.870 0.043 0.000 1.224 607 L CA 0.183 55.036 54.840 0.023 0.000 0.821 607 L CB -0.034 42.041 42.059 0.027 0.000 1.101 607 L HN 0.378 nan 8.230 nan 0.000 0.488 608 Q N 0.562 120.402 119.800 0.066 0.000 2.421 608 Q HA 0.581 5.203 4.340 0.470 0.000 0.280 608 Q C -1.579 174.487 176.000 0.110 0.000 1.085 608 Q CA -0.826 55.030 55.803 0.087 0.000 0.807 608 Q CB 3.118 31.896 28.738 0.066 0.000 1.405 608 Q HN 0.272 nan 8.270 nan 0.000 0.419 609 V N 2.166 122.161 119.914 0.135 0.000 2.444 609 V HA 0.429 4.831 4.120 0.470 0.000 0.294 609 V C -0.836 175.270 176.094 0.021 0.000 1.022 609 V CA -0.695 61.674 62.300 0.115 0.000 0.850 609 V CB 1.598 33.556 31.823 0.226 0.000 0.992 609 V HN 0.537 nan 8.190 nan 0.000 0.426 610 K N 3.913 124.309 120.400 -0.007 0.000 2.579 610 K HA 0.787 5.389 4.320 0.470 0.000 0.250 610 K C 0.392 176.957 176.600 -0.060 0.000 0.952 610 K CA 0.311 56.573 56.287 -0.042 0.000 0.857 610 K CB 1.647 34.132 32.500 -0.025 0.000 1.123 610 K HN 0.956 nan 8.250 nan 0.000 0.433 611 A N 3.362 126.132 122.820 -0.084 0.000 5.382 611 A HA -0.333 4.269 4.320 0.470 0.000 0.307 611 A C 0.692 178.233 177.584 -0.072 0.000 1.937 611 A CA 1.529 53.516 52.037 -0.084 0.000 0.715 611 A CB -1.440 17.510 19.000 -0.084 0.000 1.293 611 A HN 0.867 nan 8.150 nan 0.000 0.374 612 N N 1.468 120.126 118.700 -0.071 0.000 2.322 612 N HA 0.142 5.165 4.740 0.470 0.000 0.216 612 N C 0.151 175.608 175.510 -0.089 0.000 1.144 612 N CA 0.519 53.521 53.050 -0.081 0.000 0.830 612 N CB -0.182 38.264 38.487 -0.068 0.000 1.034 612 N HN 0.676 nan 8.380 nan 0.000 0.484 613 R N -0.108 120.351 120.500 -0.069 0.000 2.460 613 R HA 0.570 5.192 4.340 0.470 0.000 0.303 613 R C -0.971 175.307 176.300 -0.036 0.000 0.968 613 R CA -0.807 55.257 56.100 -0.060 0.000 0.889 613 R CB 2.366 32.638 30.300 -0.047 0.000 1.123 613 R HN -0.113 nan 8.270 nan 0.000 0.455 614 V N 4.792 124.680 119.914 -0.044 0.000 2.448 614 V HA 0.486 4.888 4.120 0.470 0.000 0.295 614 V C -0.581 175.531 176.094 0.030 0.000 1.025 614 V CA -0.763 61.532 62.300 -0.010 0.000 0.859 614 V CB 1.748 33.505 31.823 -0.111 0.000 0.988 614 V HN 0.591 nan 8.190 nan 0.000 0.431 615 L N 5.779 127.038 121.223 0.060 0.000 2.464 615 L HA 0.647 5.269 4.340 0.470 0.000 0.266 615 L C -1.077 175.838 176.870 0.075 0.000 0.965 615 L CA -0.443 54.441 54.840 0.074 0.000 0.833 615 L CB 1.928 44.016 42.059 0.047 0.000 1.296 615 L HN 0.551 nan 8.230 nan 0.000 0.405 616 I N 3.312 123.938 120.570 0.093 0.000 2.371 616 I HA 0.179 4.631 4.170 0.470 0.000 0.290 616 I C 0.511 176.654 176.117 0.043 0.000 1.028 616 I CA -0.284 61.036 61.300 0.034 0.000 1.345 616 I CB 1.595 39.564 38.000 -0.051 0.000 1.407 616 I HN 0.620 nan 8.210 nan 0.000 0.501 617 S N 8.010 123.729 115.700 0.033 0.000 2.737 617 S HA 0.018 4.770 4.470 0.470 0.000 0.315 617 S C -1.854 172.768 174.600 0.037 0.000 1.236 617 S CA -0.885 57.337 58.200 0.037 0.000 1.093 617 S CB -0.363 62.858 63.200 0.035 0.000 0.832 617 S HN 0.411 nan 8.310 nan 0.000 0.507 632 E N 0.203 120.421 120.200 0.030 0.000 2.256 632 E HA 0.688 5.320 4.350 0.470 0.000 0.268 632 E C -1.844 174.792 176.600 0.060 0.000 0.877 632 E CA -0.472 55.979 56.400 0.086 0.000 0.757 632 E CB 2.271 32.043 29.700 0.120 0.000 1.183 632 E HN 0.459 nan 8.360 nan 0.000 0.418 633 I N 3.067 123.690 120.570 0.089 0.000 2.474 633 I HA 0.300 4.752 4.170 0.470 0.000 0.294 633 I C -0.383 175.755 176.117 0.034 0.000 1.005 633 I CA -0.590 60.738 61.300 0.047 0.000 1.113 633 I CB 1.944 39.968 38.000 0.039 0.000 1.289 633 I HN 0.490 nan 8.210 nan 0.000 0.436 634 E N 7.252 127.426 120.200 -0.043 0.000 2.185 634 E HA 0.450 5.082 4.350 0.470 0.000 0.261 634 E C -1.263 175.222 176.600 -0.191 0.000 0.879 634 E CA -0.618 55.630 56.400 -0.253 0.000 0.756 634 E CB 1.305 30.855 29.700 -0.250 0.000 1.152 634 E HN 0.517 nan 8.360 nan 0.000 0.416 635 L N 3.195 124.269 121.223 -0.248 0.000 2.453 635 L HA 0.126 4.748 4.340 0.470 0.000 0.261 635 L C 1.307 178.226 176.870 0.080 0.000 1.179 635 L CA -0.424 54.356 54.840 -0.100 0.000 0.813 635 L CB 0.467 42.455 42.059 -0.118 0.000 1.110 635 L HN 0.697 nan 8.230 nan 0.000 0.466 636 D N -0.389 120.238 120.400 0.378 0.000 2.363 636 D HA 0.152 5.074 4.640 0.470 0.000 0.226 636 D C 0.206 176.571 176.300 0.108 0.000 1.020 636 D CA 0.441 54.555 54.000 0.190 0.000 0.892 636 D CB 0.351 41.248 40.800 0.161 0.000 0.900 636 D HN 0.510 nan 8.370 nan 0.000 0.531 637 A N -0.548 122.332 122.820 0.100 0.000 2.536 637 A HA 0.567 5.169 4.320 0.470 0.000 0.293 637 A C -1.324 176.111 177.584 -0.248 0.000 1.119 637 A CA -0.946 50.999 52.037 -0.153 0.000 0.654 637 A CB 0.447 19.241 19.000 -0.343 0.000 1.291 637 A HN 0.080 nan 8.150 nan 0.000 0.439 638 I N 0.983 121.369 120.570 -0.307 0.000 2.395 638 I HA 0.416 4.869 4.170 0.470 0.000 0.289 638 I C -1.017 174.859 176.117 -0.402 0.000 1.023 638 I CA 0.104 61.283 61.300 -0.201 0.000 1.350 638 I CB 0.410 38.354 38.000 -0.093 0.000 1.409 638 I HN 0.562 nan 8.210 nan 0.000 0.507 639 Y N 5.920 126.216 120.300 -0.007 0.000 2.570 639 Y HA 0.434 5.266 4.550 0.470 0.000 0.345 639 Y C -2.385 173.515 175.900 -0.001 0.000 1.014 639 Y CA -2.936 55.162 58.100 -0.003 0.000 1.063 639 Y CB 1.332 39.783 38.460 -0.014 0.000 1.272 639 Y HN 0.378 nan 8.280 nan 0.000 0.477 640 P HA 0.118 nan 4.420 nan 0.000 0.271 640 P C -0.016 177.335 177.300 0.086 0.000 1.226 640 P CA -0.105 63.052 63.100 0.096 0.000 0.765 640 P CB 0.515 32.257 31.700 0.070 0.000 0.835 641 G N 2.545 111.381 108.800 0.060 0.000 2.406 641 G HA2 0.081 4.323 3.960 0.470 0.000 0.251 641 G HA3 0.081 4.323 3.960 0.470 0.000 0.251 641 G C 0.541 175.449 174.900 0.014 0.000 1.271 641 G CA -0.027 45.093 45.100 0.032 0.000 0.859 641 G HN 0.376 nan 8.290 nan 0.000 0.540 642 E N 0.546 120.742 120.200 -0.006 0.000 2.134 642 E HA 0.155 4.787 4.350 0.470 0.000 0.194 642 E C 0.687 177.272 176.600 -0.024 0.000 0.937 642 E CA 0.849 57.240 56.400 -0.015 0.000 0.874 642 E CB 0.365 30.050 29.700 -0.024 0.000 0.853 642 E HN 0.820 nan 8.360 nan 0.000 0.471 643 N N -1.601 117.075 118.700 -0.040 0.000 3.322 643 N HA 0.257 5.279 4.740 0.470 0.000 0.233 643 N C -1.665 173.793 175.510 -0.086 0.000 1.399 643 N CA -0.617 52.400 53.050 -0.055 0.000 0.894 643 N CB 0.778 39.230 38.487 -0.058 0.000 1.440 643 N HN -0.100 nan 8.380 nan 0.000 0.503 644 I N 0.482 120.983 120.570 -0.116 0.000 2.382 644 I HA 0.285 4.737 4.170 0.470 0.000 0.285 644 I C -0.416 175.573 176.117 -0.214 0.000 1.007 644 I CA -0.780 60.397 61.300 -0.206 0.000 1.142 644 I CB 1.565 39.405 38.000 -0.268 0.000 1.289 644 I HN 0.454 nan 8.210 nan 0.000 0.453 645 Q N 5.963 125.635 119.800 -0.214 0.000 2.247 645 Q HA 0.299 4.921 4.340 0.470 0.000 0.288 645 Q C -0.670 175.060 176.000 -0.451 0.000 1.079 645 Q CA 0.688 56.327 55.803 -0.275 0.000 0.932 645 Q CB 0.629 29.251 28.738 -0.194 0.000 1.133 645 Q HN 0.533 nan 8.270 nan 0.000 0.377 646 I N 1.830 122.086 120.570 -0.524 0.000 2.910 646 I HA 0.443 4.895 4.170 0.470 0.000 0.310 646 I C -0.392 175.381 176.117 -0.573 0.000 1.043 646 I CA -0.961 59.923 61.300 -0.694 0.000 1.053 646 I CB 2.111 39.510 38.000 -1.002 0.000 1.242 646 I HN 0.575 nan 8.210 nan 0.000 0.452 647 N N 2.109 120.417 118.700 -0.653 0.000 2.616 647 N HA 0.485 5.507 4.740 0.470 0.000 0.281 647 N C -1.542 173.717 175.510 -0.419 0.000 1.145 647 N CA -0.346 52.426 53.050 -0.463 0.000 0.919 647 N CB 1.028 39.382 38.487 -0.220 0.000 1.509 647 N HN 0.279 nan 8.380 nan 0.000 0.537 680 L N 2.169 123.315 121.223 -0.128 0.000 2.499 680 L HA 0.625 5.247 4.340 0.470 0.000 0.273 680 L C 0.888 177.670 176.870 -0.146 0.000 1.195 680 L CA 0.950 55.713 54.840 -0.127 0.000 0.882 680 L CB 1.550 43.505 42.059 -0.173 0.000 1.133 680 L HN 0.825 nan 8.230 nan 0.000 0.483 681 S N 1.817 117.458 115.700 -0.098 0.000 2.537 681 S HA 0.942 5.694 4.470 0.470 0.000 0.271 681 S C -1.038 173.525 174.600 -0.062 0.000 1.148 681 S CA -0.447 57.696 58.200 -0.096 0.000 0.868 681 S CB 2.007 65.159 63.200 -0.079 0.000 1.115 681 S HN 0.908 nan 8.310 nan 0.000 0.461 682 A N 1.248 124.031 122.820 -0.062 0.000 2.480 682 A HA 0.810 5.412 4.320 0.470 0.000 0.289 682 A C 0.092 177.655 177.584 -0.034 0.000 1.044 682 A CA -0.279 51.737 52.037 -0.035 0.000 0.761 682 A CB 0.883 19.871 19.000 -0.020 0.000 1.289 682 A HN 1.719 nan 8.150 nan 0.000 0.401 683 G N 0.601 109.387 108.800 -0.023 0.000 2.406 683 G HA2 0.482 4.724 3.960 0.470 0.000 0.251 683 G HA3 0.482 4.724 3.960 0.470 0.000 0.251 683 G C 0.385 175.280 174.900 -0.008 0.000 1.271 683 G CA -0.415 44.674 45.100 -0.018 0.000 0.859 683 G HN 0.765 nan 8.290 nan 0.000 0.540 684 L N 0.854 122.074 121.223 -0.005 0.000 2.640 684 L HA 0.155 4.777 4.340 0.470 0.000 0.230 684 L C 1.006 177.882 176.870 0.011 0.000 1.123 684 L CA -0.155 54.688 54.840 0.006 0.000 0.900 684 L CB -0.089 41.976 42.059 0.009 0.000 1.146 684 L HN 0.525 nan 8.230 nan 0.000 0.484 685 Q N 1.160 120.964 119.800 0.007 0.000 2.435 685 Q HA -0.224 4.398 4.340 0.470 0.000 0.312 685 Q C 0.006 176.015 176.000 0.014 0.000 1.333 685 Q CA 0.390 56.198 55.803 0.009 0.000 0.883 685 Q CB -1.162 27.581 28.738 0.009 0.000 1.170 685 Q HN 0.237 nan 8.270 nan 0.000 0.443 686 K N -4.347 116.062 120.400 0.016 0.000 3.209 686 K HA -0.229 4.373 4.320 0.470 0.000 0.289 686 K C 0.014 176.631 176.600 0.029 0.000 1.191 686 K CA 1.181 57.482 56.287 0.023 0.000 0.851 686 K CB -2.236 30.276 32.500 0.021 0.000 1.242 686 K HN 0.652 nan 8.250 nan 0.000 0.480 687 A N 1.426 124.264 122.820 0.030 0.000 2.440 687 A HA 0.405 5.007 4.320 0.470 0.000 0.251 687 A C -1.983 175.629 177.584 0.047 0.000 1.089 687 A CA -0.901 51.157 52.037 0.035 0.000 0.779 687 A CB 0.085 19.106 19.000 0.034 0.000 1.022 687 A HN -0.070 nan 8.150 nan 0.000 0.492 688 P HA 0.234 nan 4.420 nan 0.000 0.265 688 P C -0.639 176.704 177.300 0.072 0.000 1.193 688 P CA 0.214 63.346 63.100 0.054 0.000 0.765 688 P CB 0.771 32.495 31.700 0.040 0.000 0.823 689 V N 3.693 123.661 119.914 0.090 0.000 2.777 689 V HA 0.339 4.741 4.120 0.470 0.000 0.306 689 V C 0.362 176.519 176.094 0.105 0.000 1.112 689 V CA -0.371 61.993 62.300 0.106 0.000 0.917 689 V CB 1.927 33.806 31.823 0.093 0.000 1.018 689 V HN 0.568 nan 8.190 nan 0.000 0.426 690 K N 4.550 125.010 120.400 0.100 0.000 2.403 690 K HA 0.426 5.028 4.320 0.470 0.000 0.199 690 K C -0.351 176.105 176.600 -0.241 0.000 1.199 690 K CA 0.138 56.386 56.287 -0.064 0.000 0.924 690 K CB 0.426 32.854 32.500 -0.120 0.000 1.137 690 K HN 0.521 nan 8.250 nan 0.000 0.510 691 F N 0.989 120.973 119.950 0.057 0.000 2.507 691 F HA 0.521 5.330 4.527 0.470 0.000 0.327 691 F C -0.621 175.221 175.800 0.071 0.000 1.068 691 F CA -1.161 56.873 58.000 0.058 0.000 0.965 691 F CB 2.189 41.220 39.000 0.051 0.000 1.192 691 F HN -0.386 nan 8.300 nan 0.000 0.476 692 V N 2.684 122.757 119.914 0.266 0.000 2.567 692 V HA 0.468 4.870 4.120 0.470 0.000 0.298 692 V C -0.668 175.585 176.094 0.264 0.000 1.047 692 V CA -0.766 61.677 62.300 0.237 0.000 0.880 692 V CB 1.867 33.820 31.823 0.217 0.000 1.009 692 V HN 0.770 nan 8.190 nan 0.000 0.429 693 R N 3.068 123.723 120.500 0.259 0.000 2.778 693 R HA 0.843 5.465 4.340 0.470 0.000 0.277 693 R C -1.770 174.745 176.300 0.358 0.000 0.977 693 R CA -0.406 55.843 56.100 0.249 0.000 0.950 693 R CB 2.135 32.525 30.300 0.151 0.000 1.165 693 R HN 0.570 nan 8.270 nan 0.000 0.474 709 F N 1.901 121.764 119.950 -0.145 0.000 3.164 709 F HA 0.580 5.389 4.527 0.470 0.000 0.375 709 F C -1.924 173.809 175.800 -0.112 0.000 1.257 709 F CA -0.425 57.474 58.000 -0.169 0.000 1.171 709 F CB 1.615 40.527 39.000 -0.146 0.000 1.588 709 F HN 0.487 nan 8.300 nan 0.000 0.604 710 V N 6.555 126.379 119.914 -0.150 0.000 2.447 710 V HA 0.335 4.737 4.120 0.470 0.000 0.292 710 V C -0.688 175.329 176.094 -0.129 0.000 1.021 710 V CA -0.735 61.523 62.300 -0.070 0.000 0.850 710 V CB 1.557 33.334 31.823 -0.077 0.000 1.005 710 V HN 0.555 nan 8.190 nan 0.000 0.426 711 L N 5.317 126.507 121.223 -0.055 0.000 2.290 711 L HA 0.639 5.261 4.340 0.470 0.000 0.284 711 L C 0.335 177.157 176.870 -0.079 0.000 1.078 711 L CA 1.063 55.861 54.840 -0.071 0.000 0.815 711 L CB 1.343 43.382 42.059 -0.033 0.000 1.162 711 L HN 0.689 nan 8.230 nan 0.000 0.435 712 T N 7.009 121.515 114.554 -0.081 0.000 2.824 712 T HA 0.633 5.265 4.350 0.470 0.000 0.280 712 T C -0.073 174.583 174.700 -0.074 0.000 0.995 712 T CA -0.265 61.788 62.100 -0.078 0.000 1.009 712 T CB 0.852 69.680 68.868 -0.067 0.000 0.955 712 T HN 0.631 nan 8.240 nan 0.000 0.452 713 I N -0.751 119.763 120.570 -0.093 0.000 3.002 713 I HA 0.646 5.098 4.170 0.470 0.000 0.310 713 I C -0.246 175.847 176.117 -0.039 0.000 1.087 713 I CA -1.214 60.041 61.300 -0.076 0.000 1.017 713 I CB 2.099 39.987 38.000 -0.186 0.000 1.226 713 I HN 0.441 nan 8.210 nan 0.000 0.443 714 E N 3.077 123.290 120.200 0.023 0.000 2.129 714 E HA 0.173 4.805 4.350 0.470 0.000 0.283 714 E C -0.409 176.241 176.600 0.083 0.000 1.080 714 E CA 0.025 56.451 56.400 0.043 0.000 0.867 714 E CB 1.010 30.744 29.700 0.058 0.000 1.056 714 E HN 0.708 nan 8.360 nan 0.000 0.404 715 K N 3.361 123.786 120.400 0.043 0.000 2.585 715 K HA 0.177 4.779 4.320 0.470 0.000 0.198 715 K C 0.159 176.787 176.600 0.046 0.000 1.403 715 K CA -0.021 56.303 56.287 0.061 0.000 1.021 715 K CB 0.729 33.225 32.500 -0.007 0.000 1.558 715 K HN 0.234 nan 8.250 nan 0.000 0.524 716 K N 0.000 120.409 120.400 0.015 0.000 2.780 716 K HA 0.000 4.602 4.320 0.470 0.000 0.191 716 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 716 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 716 K HN 0.000 nan 8.250 nan 0.000 0.543